Journal ArticleDOI
Conformations of cycloheptadecane. A comparison of methods for conformational searching
Martin Saunders,Kendall N. Houk,Yun-Dong Wu,W. Clark Still,Mark A. Lipton,George Chang,Wayne C. Guida +6 more
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This article is published in Journal of the American Chemical Society.The article was published on 1990-02-01. It has received 479 citations till now. The article focuses on the topics: Searching the conformational space for docking.read more
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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
Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
Journal ArticleDOI
Langevin dynamics of peptides: The frictional dependence of isomerization rates of N‐acetylalanyl‐N′‐methylamide
TL;DR: The rate constant for the transition between the equatorial and axial conformations of N‐acetylalanyl‐N′‐methylamide has been determined from Langevin dynamics simulations with no explicit solvent, indicating that both collisional energy transfer with solvent and vibrational energy transfer between internal modes are important in the dynamics of barrier crossing for this system.
Journal ArticleDOI
Biomolecular modeling: Goals, problems, perspectives.
Wilfred F. van Gunsteren,Dirk Bakowies,Riccardo Baron,Indira Chandrasekhar,Markus Christen,Xavier Daura,Xavier Daura,Peter J. Gee,Daan P. Geerke,Alice Glättli,Philippe H. Hünenberger,Mika A. Kastenholz,Chris Oostenbrink,Chris Oostenbrink,Merijn Schenk,Daniel Trzesniak,Nico F. A. van der Vegt,Nico F. A. van der Vegt,Haibo Yu,Haibo Yu +19 more
TL;DR: These four problems of biomolecular modeling are discussed and illustrated by practical examples, and Perspectives are also outlined for pushing forward the limitations of biomolescular modeling.
Journal ArticleDOI
Electrochemical oxidation and structural changes of 5,6-dihydrobenzo[c]cinnolines
TL;DR: Low-mode search (LMOD) as discussed by the authors is based on eigenvector following (or mode following) for the exhaustive exploration of the potential energy hypersurface of molecules, which is particularly efficient at searching the conformational space of both cyclic and acyclic molecules.