István Kolossváry

发表

Analyzing the performance of conformational search programs on compound databases.

András Aszódi, Markus J Loferer, István Kolossváry, 2007, Journal of molecular graphics & modelling.

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

Gábor I. Csonka, István Kolossváry, Attila Kovács, 1996, J. Comput. Chem..

Anton, a special-purpose machine for molecular dynamics simulation

John L. Klepeis, J. P. Grossman, Brian Towles, 2007, ISCA '07.

Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNP

István Kolossváry, Wayne C. Guida, W. Guida, 1999, J. Comput. Chem..

Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy

Jörg Weiser, Peter S. Shenkin, W. Clark Still, 2002, J. Comput. Chem..

Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles

István Kolossváry, Wayne C. Guida, 1992, J. Chem. Inf. Comput. Sci..

Low‐mode conformational search elucidated: Application to C39H80 and flexible docking of 9‐deazaguanine inhibitors into PNP

István Kolossváry, Wayne C. Guida, W. Guida, 1999 .

On the Sign of Local Temperature in Molecules

István Kolossváry, I. Kolossváry, 1999, Entropy.

Molecular dynamics - Scalable algorithms for molecular dynamics simulations on commodity clusters

John L. Klepeis, Edmond Chow, David E. Shaw, 2006, SC.

Torsional flexing: Conformational searching of cyclic molecules in biased internal coordinate space

István Kolossváry, Wayne C. Guida, W. Guida, 1993, J. Comput. Chem..

Simple tests for density functional methods

Gábor I. Csonka, István Kolossváry, Nam Anh Nguyen, 1997, J. Comput. Chem..

Inhibitors of cytochrome P450 catalyzed insecticide metabolism: A rational approach

György M. Keserü, István Kolossváry, G. Keserü, 1999 .

Multigraph limits and exchangeability

Balázs Ráth, István Kolossváry, B. Ráth, 2009, 0910.0547.

Low Mode Search . An Efficient , Automated Computational Method for Conformational Analysis : Application to Cyclic and Acyclic Alkanes and Cyclic Peptides

István Kolossváry, Wayne C. Guida, W. Guida, 1997 .

On the degeneracy of the Hessian matrix

István Kolossváry, C. McMartin, I. Kolossváry, 1992 .

Simple tests for density functional methods

István Kolossváry, Nam Anh Nguyen, Gábor I. Csonka, 1997 .

Explicit evaluation of ME ( 3 ) membership

Miklós Telek, István Kolossváry, 2011 .

Comprehensive Conformational Analysis of the Four- to Twelve-Membered Ring Cycloalkanes: Identification of the Complete Set of Interconversion Pathways on the MM2 Potential Energy Hypersurface.

István Kolossváry, Wayne C. Guida, 1993 .

On searching the conformational space of cyclic molecules. Conformational interconversion pathways in trans-cyclosilkenes

István Kolossváry, Wayne C. Guida, W. Guida, 1994 .

Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Conformational Free Energies: Prediction of the Anomeric Free Energy of Monosaccharides

István Kolossváry, I. Kolossváry, 1997 .

Comprehensive conformational analysis of the four- to twelve-membered ring cycloalkanes: identification of the complete set of interconversion pathways on the MM2 potential energy hypersurface

István Kolossváry, Wayne C. Guida, W. Guida, 1993 .

Global optimization of additive potential energy functions: predicting binary Lennard-Jones clusters.

István Kolossváry, Kevin J Bowers, 2010, Physical review. E, Statistical, nonlinear, and soft matter physics.