A Warshel

发表

Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A.

A. Warshel, J. Åqvist, J Aqvist, 1989, Biophysical journal.

Dispersed polaron simulations of electron transfer in photosynthetic reaction centers.

A. Warshel, W. W. Parson, Z. Chu, 1989, Science.

Calculations of electrostatic energies in proteins. The energetics of ionized groups in bovine pancreatic trypsin inhibitor.

A. Warshel, S. T. Russell, A Warshel, 1985, Journal of molecular biology.

On low-barrier hydrogen bonds and enzyme catalysis.

P A Kollman, P. Kollman, P. Frey, 1995, Science.

CONVERSION OF LIGHT ENERGY TO ELECTROSTATIC ENERGY IN THE PROTON PUMP OF HALOBACTERIUM HALOBIUM

A. Warshel, A Warshel, 1979, Photochemistry and photobiology.

Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603.

A. Warshel, M. Bolger, Z. Chu, 1992, Protein engineering.

Energy-structure correlation in metalloporphyrins and the control of oxygen binding by hemoglobin.

A. Warshel, A Warshel, 1977, Proceedings of the National Academy of Sciences of the United States of America.

Examining methods for calculations of binding free energies: LRA, LIE, PDLD‐LRA, and PDLD/S‐LRA calculations of ligands binding to an HIV protease

A. Warshel, Y. Sham, Z. Chu, 2000, Proteins.

Energetics of enzyme catalysis.

A. Warshel, A Warshel, 1978, Proceedings of the National Academy of Sciences of the United States of America.

Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability.

A. Warshel, S. T. Russell, A. Churg, 1984, Proceedings of the National Academy of Sciences of the United States of America.

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

Janez Mavri, A. Warshel, S. C. Kamerlin, 2010, FEBS letters.

Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress.

A. Warshel, A Warshel, A. Shurki, 2003, Advances in protein chemistry.

Electrostatic energy and macromolecular function.

A. Warshel, J. Åqvist, J Aqvist, 1991, Annual review of biophysics and biophysical chemistry.

Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data?

A. Warshel, J. Åqvist, J. Florián, 1999, Chemistry & biology.

Dipoles localized at helix termini of proteins stabilize charges.

H Luecke, F A Quiocho, F. Quiocho, 1991, Proceedings of the National Academy of Sciences of the United States of America.

Folding and stability of helical proteins: carp myogen.

M Levitt, M. Levitt, A. Warshel, 1976, Journal of molecular biology.

Computer simulation of the initial proton transfer step in human carbonic anhydrase I.

A. Warshel, J. Åqvist, J Aqvist, 1992, Journal of molecular biology.

Computer simulations of enzymatic reactions: examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase.

A. Warshel, J. K. Hwang, J. Åqvist, 1992, Faraday discussions.

Electrostatic effects in macromolecules: fundamental concepts and practical modeling.

A. Warshel, A Warshel, A Papazyan, 1998, Current opinion in structural biology.

How much do enzymes really gain by restraining their reacting fragments?

A. Warshel, M. Strajbl, J. Villá, 2002, Journal of the American Chemical Society.