I. Kolossváry

发表

Structure-Based Analysis of Cryptic-Site Opening.

Amanda E. Wakefield, S. Vajda, D. Beglov, 2019, Structure.

Hessian‐free low‐mode conformational search for large‐scale protein loop optimization: application to c‐jun N‐terminal kinase JNK3

G. Keserü, I. Kolossváry, 2001 .

Solvent effects on the conformation of cyclo(-D-Trp-D-Asp-Pro-D-Val-Leu-). An NMR spectroscopy and molecular modeling study.

W. Guida, R. Bohacek, X. Zhang, 2009, International journal of peptide and protein research.

Anton, a special-purpose machine for molecular dynamics simulation

J. P. Grossman, Martin M. Deneroff, Richard H. Larson, 2008, CACM.

Evaluation of quantitative structure-activity predictions. Comparison of the predictive power of an artificial intelligence system with human experts

Gilles Klopman, Istvan Kolossvary, G. Klopman, 1990 .

Structure-activity study and design of multidrug-resistant reversal compounds by a computer automated structure evaluation methodology.

G. Klopman, S. Srivastava, R. Epand, 1992, Cancer research.

W. Wegscheider, I. Kolossváry, 1990 .

Atomic-Resolution Prediction of Degrader-mediated Ternary Complex Structures by Combining Molecular Simulations with Hydrogen Deuterium Exchange

Samuel D. Lotz, João V. Ribeiro, Asghar M. Razavi, 2021, bioRxiv.

The N34S mutation of SPINK1 may impact the kinetics of trypsinogen activation to cause early trypsin release in the pancreas

S. Vajda, D. Kozakov, Zhuyezi Sun, 2020, bioRxiv.

Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence

Bryce K. Allen, S. Swann, W. Sherman, 2022, bioRxiv.

Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry

Samuel D. Lotz, João V. Ribeiro, Asghar M. Razavi, 2022, Nature Communications.

Molecular Dynamics Simulation at High Sodium Chloride Concentration: Toward the Inactive Conformation of the Human Adenosine A2A Receptor

R. Kiss, G. Keserü, I. Kolossváry, 2010 .

A Different Kind of Restraint Suitable for Molecular Dynamics Simulations

W. Sherman, I. Kolossváry, 2022, bioRxiv.

Cytochrome P-450 Catalyzed Insecticide Metabolism. Prediction of Regio- and Stereoselectivity in the Primer Metabolism of Carbofuran: A Theoretical Study

G. Keserü, I. Kolossváry, B. Bertók, 1997 .

Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence

Bryce K. Allen, S. Swann, W. Sherman, 2022, bioRxiv.

Anton, a special-purpose machine for molecular dynamics simulation

J. P. Grossman, Martin M. Deneroff, Richard H. Larson, 2008, CACM.

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

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

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 .

Inhibitors of cytochrome P450 catalyzed insecticide metabolism: A rational approach

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

Molecular dynamics simulation of cyclodextrin inclusion complexes in enzymatic lipid hydrolysis

I. Kolossváry, G. J. Kolossváry, 1996, Biotechnology Letters.

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

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

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

I. Kolossváry, I. Hargittai, G. Csonka, 1996 .

Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters

Federico D. Sacerdoti, Brent A. Gregersen, Mark A. Moraes, 2006, ACM/IEEE SC 2006 Conference (SC'06).

Anton, a special-purpose machine for molecular dynamics simulation

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

(-)-Dihydro-apovincaminic acid ethyl ester, preparation and use as a chiral modifier in enantioselective heterogeneous catalytic hydrogenations

R. Sheldon, T. Tarnai, I. Kolossváry, 1995 .

Superspreading driven by Marangoni flow.

Istvan Kolossvary, A. Nikolov, I. Kolossváry, 2002, Advances in colloid and interface science.

Molecular asymmetry of macrocyclic bis(bibenzyl)s, natural products from liverwort species

G. Keserű, I. Kolossváry, M. Nógrádi, 1995 .

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 .

Mechanism of Na+/H+ Antiporting

Brent A. Gregersen, R. Dror, K. Bowers, 2007, Science.

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 .

Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Binding Free Energies: Application to the Enantioselective Binding of Amino Acid Derivatives to Synthetic Host Molecules

I. Kolossváry, 1997 .

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..

The conformational space of selected aldo-pyrano-hexoses

I. Kolossváry, I. Csizmadia, P. Császár, 1997 .

Simple tests for density functional methods

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

A common, avoidable source of error in molecular dynamics integrators.

Michael P Eastwood, Ron O Dror, Istvan Kolossvary, 2007, The Journal of chemical physics.

Formation and EZ isomerization of macrocyclic β-methoxyenones

G. Keserü, I. Kolossváry, M. Nógrádi, 1996 .

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 .

Analyzing the performance of conformational search programs on compound databases.

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

Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3

G. Keserü, I. Kolossváry, 2001, 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..

Computational chemistry on a PC

P. Surján, J. Ángyán, I. Kolossváry, 1990 .

Piperonyl butoxide‐mediated inhibition of cytochrome P450‐catalysed insecticide metabolism: a rational approach

G. Keserü, I. Kolossváry, B. Bertók, 1999 .

On the Sign of Local Temperature in Molecules

István Kolossváry, I. Kolossváry, 1999, Entropy.

Multigraph limits and exchangeability

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

On the degeneracy of the Hessian matrix

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

Comprehensive Approach to Simulating Large Scale Conformational Changes in Biological Systems Utilizing a Path Collective Variable and New Barrier Restraint

W. Sherman, I. Kolossváry, 2023, bioRxiv.

Information theory and electron density

I. Kolossváry, 1996 .

On the Absolute Continuity of the Blackwell Measure

I. Kolossváry, B. Bárány, 2015 .

On the Absolute Continuity of the Blackwell Measure

I. Kolossváry, B. Bárány, 2015, Journal of Statistical Physics.

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

I. Kolossváry, Wayne C. Guida, 1999, J. Comput. Chem..

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

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

Conformational Analysis: 1

W. Guida, I. Kolossváry, 2002 .

Communication to the editor piperonyl butoxide-mediated inhibition of cytochrome P450-catalysed insecticide metabolism: A rational approach

G. Keserü, I. Kolossváry, B. Bertók, 1999 .

Fully flexible low-mode docking: application to induced fit in HIV integrase.

I Kolossváry, I. Kolossváry, G M Keserû, 2001, Journal of the American Chemical Society.

Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters

Federico D. Sacerdoti, Brent A. Gregersen, Mark A. Moraes, 2006 .