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2009 Federal Taxation – James Pratt (3rd ed) (ISBN 1426639171)
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A Course in Probability, Neil A. (2006) 1E Weiss Instructors solution
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Econometric Analysis – Solutions Manual (Greene 6Th 2007)
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Electrical Machines, Drives and Power Systems – Solutions Manual
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Elementary Differential Equations Boundary Value (2ndEd) – Kohler –
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Java Foundations- Introduction to Program Design and Data Structures-
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Law And Economics (5thEd) – Cooter – Solutions Manual
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Linear Algebra (Jim Hefferon) (2006) Solutions Manual
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Mathematical Economics(2ndEd) – Baldani – Solutions Manual
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Mathematical Thinking problem solving Angelo & West Instructors manual
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Parallel Programming (2ndEd) – Wilkinson – Solutions Manual
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Pre calculus (4thEd) – Blitzer – Solutions Manual
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Prentice Hall Federal Taxation 2009 Comprehensive – Pope – Solutions
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Hoffman (Solutions Manual) (32nd ed) (ISBN 0324660219)
150. South-Western Federal Taxation 2009 Corporations – William
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151. South-Western Federal Taxation 2009: Comprehensive – William
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152. South-Western Federal Taxation 2009: Comprehensive – William
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153. South-Western Federal Taxation 2009: Individual Income Taxes 32nd
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154. South-Western Federal Taxation 2009: Individual Income Taxes 32nd
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practice solutions
155. South-Western Federal Taxation 2010: Comprehensive 33rd Edition
2010 Eugene Willis, William H. Hoffman, Jr., David M. Maloney, William
A. Raabe solution manual
156. South-Western Federal Taxation 2010: Comprehensive 33rd Edition
2010 Eugene Willis, William H. Hoffman, Jr., David M. Maloney, William
A. Raabe test bank
157. South-Western Federal Taxation 2010: Corporations, Partnerships,
Estates and Trusts 33rd Edition William H. Hoffman, Jr., William A.
Raabe, James E. Smith, David M. Maloney sm
158. South-Western Federal Taxation 2010: Corporations, Partnerships,
Estates and Trusts 33rd Edition William H. Hoffman, Jr., William A.
Raabe, James E. Smith, David M. Maloney tb
159. South-Western Federal Taxation 2010: Individual Income Taxes 33rd
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maual
160. South-Western Federal Taxation 2010: Individual Income Taxes 33rd
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guide
161. South-Western Federal Taxation 2010: Individual Income Taxes 33rd
Edition William Hoffman, James E. Smith, Eugene Willis test bank
162. South-Western Federal Taxation Individual Income Taxes, 32nd by
William Hoffman, Jr. James Smith Eugene WillisEdition sm 2009
163. South-Western Federal Taxation individual income taxes (2009)
instructor manual
164. South-Western Federal Taxation: Taxation of Business Entities
12th James E. Smith, William A. Raabe, David M. Maloney instructor
guide
165. South-Western Federal Taxation: Taxation of Business Entities
12th James E. Smith, William A. Raabe, David M. Maloney solution
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166. South-Western Federal Taxation: Taxation of Business Entities
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167. South-Western Federal Taxation: Taxation of Business Entities
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168. South-Western Federal Taxation: Taxation of Business Entities
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169. South-Western Federal Taxation: Taxation of Business Entities
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170. Strategic Brand Management 3e keller
171. Strategic management 11e by Fred R. David ( instructor manual and
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172. Strategic management 11e by Fred R. David ( test bank )
173. Strategic Management and Business Policy, 11e Thomas L. Wheelen
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174. Strategic Management and Competitive Advantage Concepts and
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175. Strategic Management and Competitive Advantage: Concepts and
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176. Strategic Marketing Problems: Cases and Comments”, 11/E by Roger
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177. Business Ethics Ethical Decision Making and Cases 7e by Ferrel IM
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180. Financial Accounting Information for Decisions 6e Robert W.
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182. Managerial Accounting: A Focus on Ethical Decision Making, 5th
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183. Management Information Systems (10th Edition) by McLeod / Schell
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184. Management Information Systems (10th Edition) by McLeod / Schell
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185. Database Systems: The Complete Book, 2/E Hector Garcia-Molina SM
186. Process Control Instrumentation Technology, 8/E Curtis D.
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solutions manual and Test bank
I have many solutions manual and Test bank, they are PDF format or
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well,
The Manuals contains the answers of the questions and exercises
(Usually at the end of each chapter), The Test Questions contains an
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Progress had been made in the P vs NP field.
Progress had been made in the P vs NP field. The P vs NP problem has
inspired matheticians around the globe–young and old:
The advances involve URL morphing:
http://web.mit.edu/stieb/…/www/Transfer/The P vs NP
question.pdf
==Equates To==
http://lrd.yahooapis.com/_ylc=X3oDMTRrMDV1cmJhBF9TAzIwMjMxNTI3MDIEYXB…
NP. P (fast computation possible) n is a prime. n is not a prime. if n
has a factor d.
P = NP. P. P. P NP. P = NP. f PRIME. f FACTOR.
Here is the trace using the basic top down algorithm.
VP (17) NP (29) V (9) NP (13) PP (27) P (23) NP (26) γ (36)
Feasible Computation:
The Classes P and NP. We define P as the class of decision problems
that are solvable by algorithms
P. L. then L is NP-complete.
P VERSUS NP
*Please see results page 19 or the below meta information and
algorithm described below:
[PDF] G. Imre and Ö. Farkas File Format: PDF/Adobe Acrobat – View as
HTML
c1:c:n:n(:c1)P2(=NP(=NP(=NP(=NP(=NP(=N2)(n3:c:c:c:n3)n4:c:c:c:n4)
(n5:c:c:c:n5)n6:c:c:c:n6)(n7
…. C1CN(CCO1)[P@@]2(=N[P@@](=N[P@@](=N[P@](=N2)(N3CCOCC3)N4CCOCC4)
(N5CCOCC5)N6CCOCC6)(
…. (National Cancer Institute) database of August 2000 version with
… This problem can be solved by means of the following tools: …
http://www.meami.org/?cx=000961116824240632825%3A5n3yth9xwbo&cof=FORI…
********************
With the functionality given through the
public API (Application Programming
Interface) the 3D coordinate generation
can be easily invoked from custom
applications. Fine tuning of the cleaning
process can be done by passing
parameters.
********************
void cleanAndOut( Molecule m ) {
m.clean(3,”S{conformers}”);
String sdfstr = m.toFormat(”sdf”);
System.out.print( sdfstr );}
********************
Batch processing of multiple structures
can be automated through provided
command line tools, where the fine tuning
possibility is also present.
********************>molconvert sdf -3:”S{fine}
[timestamp]”
2Dstructures.smiles > 3Dstructures.sdf
********************c1:c:n:n(:c1)P2(=NP(=NP(=NP(=NP(=NP
(=N2)(n3:c:c:c:n3)n4:c:c:c:n4)(n5:c:c:c:n5)n6:c:c:c:n6)(n7:c:c:c:n7)
n8:c:c:c:n8)(n9:c:c:c:n9)n%10:c:c:c:n%10)(n%11:c:c:c:n%11)n%12:c:c:c:n
%12)n%13:c:c:c:n%13 C1CC2CC3CC4CCC5CC1CC2CC3CC4C5
C1CC2CC3CC4CC5CCC6CC1CC2CC3CC4CC5C6 C1C2CC3CC4CC5CC6CC1C7C8CC9CC(C28)
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+]
1234567c8c1c2[c-]3c48.[O+]#C[Fe+]59%10%11%12%13%14c%15c9c%10[c-]%11c
%12%15.[O+]#C[Fe+]6%13%16%17%18%19(c%20c%16c%17[c-]%18c%19%20)[Fe+]
7%14%21%22%23%24(C#[O+])c%25c%21c%22[c-]%23c%24%25 C1CC2(OOC1
(c3ccccc3)
[c-]4cc5cc4[Fe++]567c8c[c-]2c6c78)c9ccccc9 C[C@H]1[C@H]2[C@H]3C[C@@H]4
[C@H]5[C@@]67C[C@@H]8[C@H]9[C@@]%10%11C[C@@H]%12C[C@@]%13%14C[C@@]
%15%16C[C@@]%17%18C[C@H]%19[C@H]%20C[C@@]%17%21C[C@@]%15%22C[C@@]
%13%23C[C@]%12(C)[C@H]%24CC[C@@]8%25[C@H]%26CC[C@@]14[C@@H]%27[C@@]
6%26
[C@@H]%28[C@]%29%30[C@H]%25[C@@]%10%24[C@H]%23[C@]%31%32[C@H]%22[C@]
%33%34[C@H]%21[C@]%35%36[C@H]%20[C@H]%37C[C@]%38%39[C@@H]%40[C@H]%41C
[C@]%42%43C[C@@H]%44[C@@H]%45C[C@]%42 =P ==
%46C[C@H]%41[C@@H]%47[C@]%38%48C[C@H]%37[C@H]%19[C@]%35%49[C@H]%18[C@]
%33%50[C@H]%16[C@@]%31([C@@H]%11%14)[C@@H]%51[C@]9%29[C@H]7[C@@]%52%53
[C@@H]%54[C@]5%55[C@H]3[C@@H]%56[C@@H]%57[C@H]2[C@]%27%55[C@H]%58[C@@]
%59%60[C@@H]%57[C@H]%61[C@@H]%62[C@H]%45[C@@]%63%64[C@H]%46[C@]%47%65
[C@@H]%66[C@@]%67([C@H]%48%49)[C@H]%50[C@]%51%68[C@H]%52[C@]%66([C@@H]
%63[C@]%54%59[C@H]%56%62)[C@@]%69%70[C@@H]%60[C@]%64([C@H]%44%61)
[C@@H]
%43[C@@]%40%65[C@H]%69[C@]%67([C@H]%36%39)[C@@H]%34[C@]%68([C@H]
%30%32)
[C@H]%70[C@@]%28%53%58 [H]C1([H])C([H])([H])[C@@]2([H])C([H])([H])C
([H])([H])[C@]([H])(C1([H])[H])C2([H])[H]
C1CC2CCCC3CCCC4CCCC5CCCC6CCCC7CCCC8CCCC(C1)C9CC2CC3CC4CC5CC6CC7CC8C9
c1ccc(cc1)P2(=NP(=NP(=NP(=N2)(c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6)
(c7ccccc7)c8ccccc8)c9ccccc9 C1CCN(CC1)P2(=NP(=NP(=NP(=N2)(N3CCCCC3)
N4CCCCC4)(N5CCCCC5)N6CCCCC6)(N7CCCCC7)N8CCCCC8)N9CCCCC9 C1CN(CCO1)
[P@@]
2(=N[P@@](=N[P@@](=N[P@](=N2)(N3CCOCC3)N4CCOCC4)(N5CCOCC5)N6CCOCC6)
(N7CCOCC7)N8CCOCC8)N9CCOCC9 c1:c:n:n(:c1)[P@@]2(=NP
3D structure prediction and conformational analysis
1,2 1 G. Imre and Ö. Farkas
(1) Department of Organic Chemistry, Eötvös Loránd University, 1/A
Pázmány Péter sét., Budapest H-1117, Hungary
(2) Department of Automation and Applied Informatics, Budapest
University of Technology and Economics, Goldman György sq. 3.,
Budapest H-1111, Hungary
E-mail: im…@organ.chem.elte.hu, far…@organ.chem.elte.hu
c1:c:n:n(:c1)P2(=NP(=NP(=N P=NPPPPPPPPPPPPPPPPPPPPPP(=NP(=NP(=N2)
(n3:c:c:c:n3)n4:c:c:c:n4)
(n5:c:c:c:n5)n6:c:c:c:n6)(n7:c:c:c:n7)n8:c:c:c:n8)(n9:c:c:c:n9)n
%10:c:c:c:n%10)(n%11:c:c:c:n%11)n%12:c:c:c:n%12)n%13:c:c:c:n%13
C1CC2CC3CC4CCC5CC1CC2CC3CC4C5 C1CC2CC3CC4CC5CCC6CC1CC2CC3CC4CC5C6
C1C2CC3CC4CC5CC6CC1C7C8CC9CC(C28)C3C%10CC%11%12CC(C5C%13CC(CC7C6%13)
(CC9%11)C%12)C4%10 [Br-].[O+]#C[Fe+]1234567c8c1c2[c-]3c48.[O+]#C[Fe+]
59%10%11%12%13%14c%15c9c%10[c-]%11c%12%15.[O+]#C[Fe+]6%13%16%17%18%19
(c
%20c%16c%17[c-]%18c%19%20)[Fe+]7%14%21%22%23%24(C#[O+])c%25c%21c%22
[c-]
%23c%24%25 C1CC2(OOC1(c3ccccc3)[c-]4cc5cc4[Fe++]567c8c[c-]2c6c78)
c9ccccc9 C[C@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@]67C[C@@H]8[C@H]9[C@@]
%10%11C[C@@H]%12C[C@@]%13%14C[C@@]%15%16C[C@@]%17%18C[C@H]%19[C@H]%20C
[C@@]%17%21C[C@@]%15%22C[C@@]%13%23C[C@]%12(C)[C@H]%24CC[C@@]8%25[C@H]
%26CC[C@@]14[C@@H]%27[C@@]6%26[C@@H]%28[C@]%29%30[C@H]%25[C@@]%10%24
[C@H]%23[C@]%31%32[C@H]%22[C@]%33%34[C@H]%21[C@]%35%36[C@H]%20[C@H]
%37C
[C@]%38%39[C@@H]%40[C@H]%41C[C@]%42%43C[C@@H]%44[C@@H]%45C[C@]%42
%46C[C@H]%41[C@@H]%47[C@]%38%48C[C@H]%37[C@H]%19[C@]%35%49[C@H]%18[C@]
%33%50[C@H]%16[C@@]%31([C@@H]%11%14)[C@@H]%51[C@]9%29[C@H]7[C@@]%52%53
[C@@H]%54[C@]5%55[C@H]3[C@@H]%56[C@@H]%57[C@H]2[C@]%27%55[C@H]%58[C@@]
%59%60[C@@H]%57[C@H]%61[C@@H]%62[C@H]%45[C@@]%63%64[C@H]%46[C@]%47%65
[C@@H]%66[C@@]%67([C@H]%48%49)[C@H]%50[C@]%51%68[C@H]%52[C@]%66([C@@H]
%63[C@]%54%59[C@H]%56%62)[C@@]%69%70[C@@H]%60[C@]%64([C@H]%44%61)
[C@@H]
%43[C@@]%40%65[C@H]%69[C@]%67([C@H]%36%39)[C@@H]%34[C@]%68([C@H]
%30%32)
[C@H]%70[C@@]%28%53%58 [H]C1([H])C([H])([H])[C@@]2([H])C([H])([H])C
([H])([H])[C@]([H])(C1([H])[H])C2([H])[H]
C1CC2CCCC3CCCC4CCCC5CCCC6CCCC7CCCC8CCCC(C1)C9CC2CC3CC4CC5CC6CC7CC8C9
c1ccc(cc1)P2(=NP(=NP(=NP(=N2)(c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6)
(c7ccccc7)c8ccccc8)c9ccccc9 C1CCN(CC1)P2(=NP(=NP(=NP(=N2)(N3CCCCC3)
N4CCCCC4)(N5CCCCC5)N6CCCCC6)(N7CCCCC7)N8CCCCC8)N9CCCCC9 C1CN(CCO1)
=[P@@]
2(=N[P@@](=N[P@@](=N[P@](=P2)(N3CCOCC3)N4CCOCC4)(N5CCOCC5)N6CCOCC6)
(N7CCOCC7)N8CCOCC8)N9CCOCC9 c1:c:n:n(:c1)[P@@]2(=
Abstract
Numerous theoretical method in the field of computational chemistry
falls back
on the availability of 3D structural information about compounds.
Determining
molecular structure without human interaction is an essential
component of
several techniques, like QSAR, 3D pharmacophore analysis, reaction
prediction, etc. Current computational tools used for structure
determination
including force-fields and quantum chemical methods, even require a
complete
set of initial 3D coordinates. The efficiency of 3D structure based
HTS tools also
can be enhanced by employing conformational analysis to yield multiple
valid
structures.
Our approach utilize a composition of several methods ranging from
pure rule
based (as classified in [3]) multi dimensional distance geometry
method
(described in [1]) to data based stored substructure lookup features
in a flexible
software framework. The actual implementation is a highly portable
JAVA
software, which fits a broad scale of applications: it is used in
small web drawing
applets (available at [2]) as well as standalone database processing
component.
The coordinate determination process can be best characterized by the
“divide
and conquer” approach: the structure is composed of fragments, which
are
joined together. From the available fragment conformers the conformers
of the
joined structures can be generated during the fusing step. The
fragment
conformers are generated either through further fragmentation or with
an
elemental structure/conformer prediction method, consequently the
conformational analysis is an inherent part of the building process
(in contrast
with methods proceeds from 3D initial structures like [4]). The
novelty of our
approach lies in the diversity of utilised such elemental methods and
the arisen
scalability options.
References
[1] G. Imre, G. Veress, A. Volford and Ö. Farkas, ”Molecules from the
Minkowski Space: An approach to building 3D molecular structures”,
J. Mol. Struct. (Theochem), 666-667, 51-59 (2003)
[2]http://www.chemaxon.com/marvin
[3] J. Sadowski and J. Gasteiger, “From Atoms and Bonds to Three-
Dimensional Atomic Coordinates: Automatic Model Builders”, Chem.
Rev., 93, 2567-2581 (1993)
[4] J. Weiser, M. C. Holthausen, L. Fitjer, .HUNTER: “A Conformational
Search Program for Acyclic to Polycyclic Molecules with Special
Emphasis on Stereochemistry”, J. Comput. Chem., 18, 1265-1281
(1997)
Clean3D
Clean3D is a project at the Department of Organic Chemistry, Eötvös
Loránd University, Budapest, Hungary which aims the automated 3D
coordinate/conformer generation from coordinate-less structure
information for small to medium sized structures.
Clean3D is integrated into the software package Marvin1 from
ChemAxon as a part of GUI and as a stand-alone component. It is
also callable from custom applicaton through API.
Two cause initiated the development at the begining:
At first, Marvin is implemented in JAVA: the same compiled code runs
on many platforms (without recompilation or reconfiguration) and this
is required from all modules.
On the other hand, at the beginning of this project, we had a great
idea, which was worth to develop…
1http://www.chemaxon.com/marvin
Method
The method determines atom coordinates in
a step-by-step manner by fragments. It is
aimed to determine multiple energetically
favorable structures (conformers) for
fragments.
Build steps usually results multiple
conformers. If the resulting conformer count
is greater than a predefined limit, some of
them will be ignored in the further process.
With this conformer count limit the coordinate
generation process have a scalability
parameter which affects the quality of
resulting structures.
Build steps can characterized as below:
Single atom fusing
The base fragment will be extended
with a connected atom. Starting from
multiple fragment conformers, multiple
possible atom orientations will be
determined for each of them. Several
limiting heuristics are developed to
balance conformational diversity and
conformer count.
Multiple atom fusing
Two connected multiple-atom fragments
will be joined together. The connecting
bonds possible orientations (for each
fragments) can be determined. These
overlapping directions can help to align
the fragments.
Fragment database query
The frequently occurrent fragments with
multiple conformations can be stored in a
database. During the building process fast
database access can be implemented by
using structural fingerprints.
Direct coordinate generation through
multidimensional Minkowski-space
A direct method was developed which
allows the efficient 3D coordinate
generation for rigid, compact structures
with tensions.
Development status:
In the current version of Marvin a single-atom
fuse based cleaning process is deployed.
With the added helper methods the overall
efficiency is compelling for small and medium
sized structures
.
The Minkowski-based coordinate generation
process is implemented and verified, but its
deployment must follow the realization of
multiple atom fusing capabilities.
Results
The latest released version of
Clean3D was tested on the NCI
(National Cancer Institute) database
of August 2000 version with
~250.000 molecules.
The coordinate generation failed
with the default time limit on less
than 0.1 % of input structures.
From them with increased time limit
value only 42 structures failed.
Fragment-atom fuse
Fragment-fragment
fuse
Database
query/build
Direct Minkowski
placement
Topology analysis and
sequencing
Local heuristics
RICT
Higher order parity
handling
Stereo criteria
handling
Selection and
ring close heuristic
Equivalence
perception
Molecule mechanic
Force field (Dreiding)
Coordination Optimization
Cllean3D
Intterrffaces
GUI API Command line
Underlaying
architecture
JAVA VM ChemAxon API Debug framework
Batch processing of multiple structures
can be automated through provided
command line tools, where the fine tuning
possibility is also present.
>molconvert sdf -3:”S{fine}[timestamp]”
2Dstructures.smiles > 3Dstructures.sdf
Component hierarchy
With the functionality given through the
public API (Application Programming
Interface) the 3D coordinate generation
can be easily invoked from custom
applications. Fine tuning of the cleaning
process can be done by passing
parameters.
********************
void cleanAndOut( Molecule m ) {
m.clean(3,”S{conformers}”);
String sdfstr = m.toFormat(”sdf”);
System.out.print( sdfstr );}
********************
The processing sequence of atoms has a significant impact on the
overall performance of the cleaning process. The most important
aspect considering the sequencing is the minimization the built
fragments conformational flexibility and the correct handling of
critical stereo centers.
By growing the determined fragment, the connected neighbor
candidates are ordered by priorities, which are briefly introduced
below (highest priority at first):
· Neighbor of a placed atom with locked parity or having more
than 4 neighbors
· Neighbor of an Sp2 atom
· Atom which will close a ring
· Ring atom
· Other atoms
3D structures and conformers can be
generated in Marvin’s drawer and viewer
applications
and applets.
In the current deployed version the single atom fusing functionality
used for coordinate generation. During a fuse step, multiple
possible fused atom orientation will be disclosed for every stored
conformer with the following steps:
· Determine possible values of internal coordinates (bond
angles, lengths, dihedral angles) by local heuristics
· Try to satisfy most important coordinate variations via
triangulation
· If triangulation fails, use iterative redundant internal coordinate
transformation steps to construct an initial condition for a
geometry optimization (this will load the internal coordinate
values with the same magnitude of error)
· Do geometry optimization if required
· Throw identical conformers
· Select conformers to survive for the next step
Fragment-fragment fusing is currently under development. In
many cases, the stored conformer count can be reduced
dramatically (for the same quality; in contrast with the pure single
atom fuse build process) if parts are built separated and joined
together.
This problem can be solved by means of the following tools:
· The multiple possible orientation of joining bond(s) can be
revealed by the machinery deployed for single atom fuses
· A best alignment of the fragments (without changing them) can
be calculated
· Aligned fragments can fit using iterative redundant internal
coordinate transformation steps or geometry optimization
Acknowledgements
At the beginning of the Clean3D development a good idea arisen which
was worth to develop. The described method1 was
implemented and verified and planned to integrate into the current
version.
The method aims the generation of valid 3D coordinates for structures
given by topology.
Distance criteria can be established from topology. Atom-atom distance
“wishes” mainly comes from estimated
or determined internal coordinates (bond lengths, bond angles,
dihedral angles). These local assumptions
about the 3D geometry may contain inconsistency: 3D coordinates
satisfy all of them can not exists.
A non Euclidean space can be defined where all of the internal
distance requirements can be satisfied. Define the metric w tensor
as:
Accordingly, the norm of a vector (square of “distance”, metrid) is
This definition induces the presence of singlar directions: in these
directions a vector
with non-zero coordinates have 0 or negative metrid. The illustration
shows a 3D
minkowski space with metric tensor (1,1,-1). Vectors lying on the
depicted cone surface
has 0 metrid values, vectors originating form origo and pointing
inside the dual cone
has negative metrid values.
For N nodes, any (N-1)*(N-1) internal distance matrix can be satisfied
in at most N-1 (not necessity real) dimensions. For this, a
straight algorithm is given, which can assign such coordinates for a
point which satisfy any distance vector to previously placed
points with arbitrary coordinates.
After Minkowski coordinates assigned a geometry optimization used to
reduce
dimensionality. This optimization step will destroy some of the
established distances,
but if we choose the used force field properly, the resulting
structure will be a low
energy, valid conformer.
The main attribute of the used force field is the slight forces
pointing from over-3D extra
dimensions to zero, which will collapse the structure into 3D. For
keeping the structure
valid a molecule mechanics or pseudo molecule mechanics is
responsible. This can be
a classical force field (like Dreiding) extended to multiple
dimensions or a pseudo force
field based on the original inner distance matrix. Extending a real-
world force field is a
simple task considering the energy components used can be represented
in an at most
3D dimensional subspace.
This method – as expected – can produce valid coordinates for
structures with heavy
tensions too, but the generation is slow, since te total
dimensionality to optimize is
proportional to the square of atom count.
1G. Imre, G. Veress, A. Volford and Ö. Farkas, ”Molecules from the
Minkowski Space: An approach to building 3D molecular structures”, J.
Mol. Struct. (Theochem), 666-
667, 51-59 (2003)
X1
a
BL1
BL2
d
X3
X3
(w1= +1)
(w3= -1)
(w2= +1)
v1
v2
v3
Tv
1 W v1 < 0
v T W v = 0 2 2
v T W v > 0 3 3
ú ú ú ú
û
ù
ê ê ê ê
ë
é
=
ú ú ú ú
û
ù
ê ê ê ê
ë
é
±
±
±
=
n w
w
w
L
O M
L
O M
0 0
0 0
0 0
0 0 1
0 1 0
1 0 0
2
1
W
d 2 (a) = aTWa
Diversity of explored conformational space is
flawed by the consequences of topological
equivalences found in most of the real
structures unless they are not recognized.
An algorithm developed which try to map
fragment conformers to each other by
permutating atoms allowed by their
equivalence groups. (Equivalence groups
determined using the Morgan-algorithm1.) To
reduce the permutation space to discover in
case of differing conformers, a 3D geometry
based limiting heuristic utilized.
1Morgan, H. L., .Generation of a unique machine description for
chemical structures-a
technique developed at Chemical Abstracts Service., J. Chem. Doc.,
1965, 5, 107-113
A flexible interface connects molecular mechanics force fields to the
software, which
can help to automatize the extension to multidimensional Minkowski
space.
Currently the Dreiding1 force field is implemented, but using others
too is planned.
1S. L. Mayo, B. D. Olafson, W. A. Goddard III., J. Phys. Chem., 1990,
94, 8897-8909
Iterative redundant internal coordinate transformation series can be
used to adjust
structures when a goal can be formulated for defined coordinates.
After iterations,
the defined internal coordinates will be loaded with the same
magnitude of error.
At the current version RICT used only at single atom fuse, when
important internal
coordinate values (bond lengths, angles) can not be satisfied (for
example, some
ring closures). The method can be utilized for adjust multiple atoms
(at ring closure
steps, move not only the one closing atom, or at fragment-fragment
fusing, align
fragment joins).
About the theoretical background1:
The finite displacement, which is available in internal coordinates
(Dq) can be transformed into a 3D Cartesian displacement
(Dx) using an iterative process, due to the curvilinear nature of
internal coordinates:
Where B is the Wilson B-matrix:
1Farkas, Ö "Fast and robust geometry optimization algorithm for large
systems", CESTC 2004, Tihany, Hungary
Bdx = dqÞDx » B-Dq
********************
Demonstration of fragment processing
********************
Results 171 – 174 for st. petersburg procedure musatov. (0.19
seconds)
НАУЧНАЯ ЭЛЕКТРОННАЯ БИБЛИОТЕКА eLIBRARY.RUA procedure for evaluation
of efficiency and optimization of metal control in pressure ……
plant of the North-West cogeneration plant of St. Petersburg …
elibrary.ru/keyword_items.asp?keywordid=10415
News 120 // in: Ivanov A.V., Musatov V.A. (Eds) Questions of
stratigraphy of Volga and …… Callomon J.H. (2003) Essay review (on
Stratigraphical Procedure by ….. newly published Stratigraphic code
of Russia (3rd Ed., Saint-Petersburg: …www.jurassic.ru/enews.htm
Новая страница 2120 // in: Ivanov A.V., Musatov V.A. (Eds) Questions
of stratigraphy of Volga and …… Callomon J.H. (2003) Essay review
(on Stratigraphical Procedure by Rawson et …… St.Petersburg. 465
p. [Jurassic- Cretaceous only] [25,5 Mb] pdf …www.jurassic.ru/
_enews.htm
News120 // in: Ivanov A.V., Musatov V.A. (Eds) Questions of
stratigraphy of Volga and …… Callomon J.H. (2003) Essay review (on
Stratigraphical Procedure by Rawson et …… St.Petersburg. 465 p.
[Jurassic- Cretaceous only] [25,5 Mb] pdf …www.jurassic.1gb.ru/
enews.htm
Previous 8 9 10 11 12 13 14 15 16 17 18
[p&np}]http://www.meami.org/?
cx=000961116824240632825%3A5n3yth9xwbo&cof=FORID%3A9%3B+NB
%3A1&ie=UTF-8&q=st.+petersberg+procedure+musatov#461
********************
void cleanAndOut( Molecule m ) {
m.clean(3,”S{conformers}”);
String sdfstr = m.toFormat(”sdf”);
System.out.print( sdfstr );>molconvert sdf -3:”S{fine}[timestamp]”
2Dstructures.smiles > 3Dstructures.sdf
********************
[1]http://www.meami.org/?
cx=000961116824240632825%3A5n3yth9xwbo&cof=FORID%3A9%3B+NB
%3A1&ie=UTF-8&q=st.+petersberg+procedure+musatov#461http://
www.meami.org/?cx=000961116824240632825%3A5n3yth9xwbo&cof=FORI…[0]
********************
void cleanAndOut( Molecule m ) {
m.clean(3,”S{conformers}”);
String sdfstr = m.toFormat(”sdf”);
System.out.print( sdfstr );}
>molconvert sdf -3:”S{fine}[timestamp]”
2Dstructures.smiles > 3Dstructures.sdf
©2009 http://MeAmI.org
All Rights Reserved.
The above code and intellectual property
derivations and applicationsis claimed to
the full extent as allowed by law as the
property of M. Michael Musatov andhttp://meami.org.
For charitable work ONLY it is free to use post
approval from marty.musagov[at]gmail.com
10/01/2009=October first, two-thousand and nine.Batch processing of
multiple structures
can be automated through provided
command line tools, where the fine tuning
possibility is also present.
>molconvert sdf -3:”S{fine}[timestamp]”
2Dstructures.smiles > 3Dstructures.sdf
****************************************
With the functionality given through the
public API (Application Programming
Interface) the 3D coordinate generation
can be easily invoked from custom
applications. Fine tuning of the cleaning
process can be done by passing
parameters.
void cleanAndOut( Molecule m ) {
m.clean(3,”S{conformers}”);
String sdfstr = m.toFormat(”sdf”);
System.out.print( sdfstr );
}**************************************
for Two particles are moving along a straight path so that their
displacements, x cm, from a fixed point P at any time t seconds are
given by x = t + 2 and x = t^2 – 2t – 2.
Find the time when the particles are at the same position. I
calculated t = -1, 4 but rejected -1 s – the book’s answer doesn’t.
I…. (0.57 seconds)
Geometric-phase-induced false electric dipole moment signals for sense
of E.
At a given particle speed, we find that the rate of sweep of area B x
The projection phase averages over time to zero except in so
The same two rotations occur on the path to, and at, the second
reflection.
x. E/c. 2 . It fol- lows that on the nth chord path xn t = P
Multiple scattering of seismic waves in fractured media …front so
that at a given instant of time it lags behind the P-wave phase ….
travel time, and where a numerical value is required we choose T– 2
sec. …. result is a displacement signal UMow(X~, t; T, Az) at each
station which … major and minor axes of the ellipse do not, in
general, point along any preferred …
UNCLASSIFIED
An ocean particle at A (figure 5) has slightly more than circular
velocity and tends to per second in the minus x-direction and zero
velocity in the y-direction where the subscript I refers to some
initial time and the subscript 2 that point, using orthogonal thrust
to correct his path to a straight
Sub-micron particle deposition on an isothermal horizontal rod in the
particles were moving under fully developed turbulent flow
To. Re. Sc te td. T. U. V. Vt v~. X y area of deposition particle
concentration blade leading edges and heating one or two rows of the
fixed blades in the last of grams, Ad is the area of deposition in m
2, and td is the total time of a
6 Particle Coupling
Collision of two moving particles in the CM-system α = π − 2
where n(r, t) is the particle density for time t at the position r =
(x1, xdm ), and dm is the dimension.
where for one-dimensional diffusion D = 〈(∆x)2〉/(2t).
……. Moving along this path, the particle loses energy in
collisions …
Experiments on mixing in continuous chaotic flows position in the
cross-sectional projection while at the same time it moves down the
duct axis. A fluid particle initially located at X = (Xl,X,,X3) a t
time t finds
long is pressed into a hole 2 cm deep in the bottom of the inner
period-2 KAM-tubes no longer exist ; in fact the period-2 fixed points
on Angular Momentum and Torque
[M (L/T)2 T]. Because the factor M (L/T)2 is the dimension of energy
[(mass)(speed)2], the dimensions
Because the particle is traveling in a straight line, y = ax + b, ωp =
∆θ/∆t = Mgl /Iω along the z-axis. x y z φ r. L.
M r g r ω r ω p
attached) will move forward and rotate at the same time.
Lorentz-invariant Markov processes in relativistic phase spacepose (,-
i, ~, X, S) is a measurable path space. A stopping time on the path
Given any point
U in ~/we let e(U)
be the Riemannian distance from p to different possible "states" of a
particle moving with speed 1 in a given direction.
For k >~ 0 let ~k be the set of (Xl, X2, X3, t) E ~ C M with x 2 0,
A theory of dispersion in a porous mediumdisplacement of a fluid
particle after a given time may then be calculated and a along the
pore. Now the pressure in the fluid is P’x+p, where p is the
longitudinal displacement after time T by X .
From (3.3) of 2-5, 7.5, 12.5 and 17.5cm. The value of U was 0.92 x
10-2cm/sec.
ON THE GEOMETRY OF THE GROUP OF DIFFEOMORPHISMS AND THE DYNAMICS
particle at t = 0 and y the position of the same particle at time t.
principle just as for the trajectory of a material point moving on a
Riemannian manifold.
Let two configurations of the fluid ξ0, ξλ e 2> be:
the map χ *-* x’(x, z, t) for any fixed ζ and t is an area-preserving
diffeomorphism
P==NP
Q.E.D.
The Ping Pong Effect in Pi
The formulation of Pi may be written
Pi = 1/2+(1/3*1/2)+(1/4*1/3*1/2)+(1/5*1/4*1/3*1/2)…
in infinite expansion
Pi = 1/2m+(1/m+1)
Where m is the countable integers.
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…
The view from nowhere
If the world is viewed from a point source then we see the worlds
objects in normal three-dimensional perspective. But if the world is
viewed from three-dimensions then all of its objects are seen as a
single point.
Which perspective is correct?
Re: Negative time?
displacements, x cm, from a fixed point P at anytimet seconds are
given by x = t + 2 and x = t^2 – 2t – 2.
The problem is explicit about saying that x is a displacement from "a
fixed
point P", but if you think about it the same must be applying to the
times
t. t must be measured from "a fixedtimeT". So t=4 refers to 4
seconds
after the referencetimeT, and t=-1 simply means thetime1 second before
T.
Right – thanks for the explanation 
more==true
Two particles are moving along a straight path so that their >
displacements, x cm, from a fixed point P at any time t seconds are
given by x = t + 2 and x = t^2 – 2t – 2.
Find the time when the particles are at the same position.
I calculated t = -1, 4 but rejected -1 s – the book’s answer doesn’t.
I
also observe that unlike the example questions given in the textbook,
it
doesn’t include
t >= 0
in the question. Still, assuming -1 s is a
correct answer, what does "the particles are at the same position at
-1s" mean?
Perhaps you could paraphrase that?
‘What is "that"?’ = Q
The problem is explicit about saying that x is a displacement from
"a fixed
point P",
think about the same apply to time
t.
t
must be measured from
"a fixed time T".
So t=4 refers to 4 seconds
after the reference time
T, and t=-1
simply means the time 1 second before
T.
for Two particles are moving along a straight path so displacement
x cm
from a fixed point
P
@ any time
@t @seconds are given by (in)
x)+t-x)
x = t + 2 + x = t^2 – 2t – 2.
time particles at same position.
C
alculate
t = -1, 4 but accept
-1 s -I=(0.57 seconds)
Geometric-phase-induced
+
electric dipole moment signals for sense of
E.
At a given particle speed, we find that the rate of sweep of area
B x
The projection phase averages over time to zero
2=rotations occur on the path to, and@, the 2x reflection.
x. E/c. 2. It follows on the nth chord path
xn t = P:=
scattering of seismic waves in fractured media front so that at a
given instant of time it lags behind the
P –
wave phase
t = travel time,
+ a numerical value
T– 2 sec. = a displacement signal
UMow(X~, t; T, Az)
@
@1*each*@2@*station3@
major and minor axes of the ellipse may point preferred
UNCLASSIFIED us.mil sample * i
An ocean particle at A (figure 5)
slightly more than circular velocity
v= and
+ tends to per second=ps
-x (in the minus x-direction)+
0zero velocity in the
y-direction where
subscript
‘i’=initial time and subscript ’2′ point,
orthogonal thrust
correct
path
to straight
Sub-micron particle deposition on an
isothermal horizontal rod
status p
cold————energy—————–warm temp n-p
motion///////////////////////////////particles=turbulent flow(n)+__:
To. Re. Sc te td. T. U. V. Vt v~. X y
area of deposition particle concentration blade leading edges and
heating one or two rows of the fixed blades in the last of grams,
Ad =the area of deposition in m 2,
m2+ td is the total time of a
6 Particle Coupling
Collision of two moving particles in )(the)
(CM-system)
@ α = π − 2
where n(r, t)
bluebox fix
=@ α = π + 2
p
article
density for time=
t 2@at
the position r)r
_
r = (x1, xdm )
and dm is the dimension.
where for one-dimensional diffusion
D = 〈(∆x)2〉/(2t).
Moving along this path
=
the p
article energy in
(+_-)
collision==
continuous chaotic flow in the cross-sectional project
@ the same t=time
x=it moves direction=down the duct a
x
is=A
fluid particle
initial
locate
at=@ \
X = (Xl,X,,X3) a t time t finds
how long =
t=p
recess in+to a whole
2 cm
deep=down-2cm
in the bottom of the inner
period-2
KAM-tubes
KAM exists;
in fact the period-2–
==fixed p+omega integrals @
Angular Momentum + Torque
[M (L/T)2 T].
factor
M (L/T)2
=dimension of energy
[(mass)(speed)2]
,
the dimensions + the particle travel
projectile_=(may be considered in a straight line)
=-1+1=0-0+0=
IN
y = ax + b, ωp = ∆θ/∆t = Mgl /Iω along the z-axis. x y z φ r. L.
M r g r ω r ω p
p+(ANY attached) move forward and rotate at same time.
forward
rotate
4 + or
wrot:(in)
e=mc^2
+-4war()d
Lorentz-variant ‘Musatov’
p
roblems
recesses in
relativistic
1
phase
2
space
3
pose
123=psp
(,-i, ~, X, S) =
measurable
p
@at
h+space-h.
=msp
A stopping time on the path ==given any point
U in ~/we let e(U)
U + e(U) = Riemannian distance
-x+p + different possible "states" of a
p
article mov=velocity (moving) with speed 1 in a given direction.
For
k >~ 0 =unknown
~k
=set
(Xl, X2, X3, t)
E ~ C M
with
x 2 0
, =(column option)
A theory of
d
is
per
‘si’
on +
a
p
(or)ous
medium displacement of a fluid
p
article after
a= given time==t
may then be calculated and a along the pore. ==like skinsp[ace0=]
Now the pressure in the fluid is
P’x+p
+
p
=longitudinal displacement after time
==t
===
T by X
. -From
(3.3) of 2-5, 7.5, 12.5 +
17.5cm.
The value of U was 0.92 x 10-2cm/sec.
ON THE GEOMETRY OF THE GROUP OF DIFFEOMORPHISMS AND THE DYNAMICS
particle
@ t = 0 + y
the position of the same particle at time
t
principle trajectory material point move
@)unknown)((known))
Riemannian manifold. ==remaining (variable)
2 configuration
fluid
ξ0, ξλ e 2>
=:map
χ *-* x’(x, z, t)
4 fixed
ζ + t = area preserve
"diffeomorphism"
*********************************
COURTESY HTTP://MEAMI.ORG ‘CURE CANCER WITH MATH’
*********************************
**[[M.Michael Musatov contributed]]
-(Markov)
posting positive results for negative time
==ppr4t
3-1=2p
articles
move along
a straight p
#at@h so
displacements=
x cm,
from fixed point
P@
any
time
t@ seconds
given by
x = t + 2 + x = t^2 – 2t – 2.
Find time=p
articles are
@at
same
position.
pq=qp
calculate
t = -1, 4 but accept
Negative time ==(-t9())NSD))
2Particles are moving along a straight path so that their
displacements,
x cm
from a fixed point
P@time
t@seconds
by x = t + 2 and x = t^2 – 2t – 2.
Indeed, this fact was important in helping people guess the relation
between
momentum and "wiggles per distance", and energy and "wiggles per
time",
***********A digression: when I wrote this relation before, I took a
square root and got
energy = momentum
c
But the above includes negative energies as well.
2 / 3 = (3 + 1) / (5 + 1) * 1 = 4 / 6 – 2 / 3 – 2 / 3=0
a negative response time with an exponential trail off.
A similar picture emerges from QFT.
A well-known result states:
For a long time I’ve had the intermittent, but rare ability to get a
peek-ahead and (
in some life-critical cases, even) to exhibit negative reaction times
even EXERCISE OF DOUBLETHINK IN EINSTEIN
I
AN
A
Now consider the passage of time.
Is there a comparable reason in the known physics of space and time to
dismiss it as an illusion?
The stimulus is a negative one.
We don’t find passage in our present theories and we would like to
preserve the vanity our physical theories of time have
remember?
Musatov’s Equations Sent to U of W
say I am @HERE and I am
@X.
By the time I say ‘I am’
I am@any
@xi am = here I am
@HERE – t=time
So Let X be X
consistent with oberservation
let Y be X unless X
4sets:
1. ‘M’ > 0 < 1
2. ‘M’ equal .5 N = 1 N + N + M = P
3. – M 1 + 1 + .5 = 2.5 – .5 (‘M’ is negative)
4. j, k and v are allowed to be negative 4
reduce runtime for each non-negative.
j(+) =+’j'k + v
= positive =+
(or) +_-
negative=-
wish, they’re positive.==THEY ARE
relation shows a general form
u^2 + Dv^2 = F(D+1)^j
+j
depend how many times
* = m u l t i p l e * t
Time = Mass * Dimension / O
T = MM/Omega = total
Total = 4M
MUSATOV
HTTP://MEAMI.ORG
SO THERE IS GOOD THINGS