Journal ArticleDOI
An internal-coordinate Monte Carlo method for searching conformational space
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In this article, an internal coordinate random-search method for finding low-energy conformations of organic molecules is described, which is biased toward the low energy regions of conformational space by choosing starting geometries for each step in the conformational search.Abstract:
An internal coordinate, random-search method for finding the low-energy conformations of organic molecules is described. The search is biased toward the low-energy regions of conformational space by choosing starting geometries for each step in the conformational search from among previously stored low-energy conformers. Tendencies of the search method to concentrate in certain regions of conformational space at the expense of others are reduced by uniform usage of stored structures as starting geometries and by using varying numbers or torsional rotations in each step. Tests of the procedure's ability to find all low-energy conformations of several acrylic, medium- and large-ring molecules are described. Direct comparisons of the method with Cartesian coordinate random methods and systematic internal coordinate grid searches are carried out with symmetrical and unsymmetrical molecules. The method makes it possible to carry out global conformational searches on symmetrical and unsymmetrical molecules having up to a dozen variable torsion angles.read more
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Journal ArticleDOI
MacroModel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics
Fariborz Mohamadi,Nigel G. J. Richards,Wayne C. Guida,Rob M. J. Liskamp,M. Lipton,Craig E. Caufield,George Chang,Thomas Hendrickson,W. Clark Still +8 more
TL;DR: An integrated molecular modeling system for designing and studying organic and bioorganic molecules and their molecular complexes using molecular mechanics is described in this article, which allows the construction, display and manipulation of molecules and complexes having as many as 10,000 atoms and provides interactive, state-of-the-art molecular mechanics on any subset of up to 1000 atoms.
Journal ArticleDOI
Solving the multiple instance problem with axis-parallel rectangles
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Book ChapterDOI
Computational Complexity, Protein Structure Prediction, and the Levinthal Paradox
TL;DR: At least some protein molecules, when denatured by disrupting conditions in their environment, can spontaneously refold to their native structures when proper physiological conditions are restored.
Journal ArticleDOI
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
Steven L. Dixon,Alexander M. Smondyrev,Eric H. Knoll,Eric H. Knoll,Shashidhar N. Rao,David E. Shaw,David E. Shaw,Richard A. Friesner,Richard A. Friesner +8 more
TL;DR: PHASE is compared directly to other ligand-based software for its ability to identify target pharmacophores, rationalize structure-activity data, and predict activities of external compounds.
Journal ArticleDOI
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
TL;DR: A new probability measure, which is termed DP4, complements the probabilities obtained from the previously developed CP3 parameter, which applies to the case of assigning a pair of diastereoisomers when one has both experimental data sets.