J Aqvist

发表

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

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

Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems.

J. Åqvist, I. Feierberg, J. Åqvist, 1998, Journal of molecular graphics & modelling.

Computational predictions of binding affinities to dihydrofolate reductase: synthesis and biological evaluation of methotrexate analogues.

J Aqvist, M Graffner-Nordberg, A Hallberg, 2000, Journal of medicinal chemistry.

A molecular dynamics study of the C-terminal fragment of the L7/L12 ribosomal protein. Secondary structure motion in a 150 picosecond trajectory.

W F van Gunsteren, O. Tapia, W. V. van Gunsteren, 1985, Journal of molecular biology.

Cyclic HIV-1 protease inhibitors derived from mannitol: synthesis, inhibitory potencies, and computational predictions of binding affinities.

J. Åqvist, J. Hulten, B. Samuelsson, 1997, Journal of medicinal chemistry.

Computational modelling of inhibitor binding to human thrombin.

B. Nordén, J. Åqvist, D. Musil, 2001, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

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.

Design, synthesis, computational prediction, and biological evaluation of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii.

S F Queener, J Aqvist, A Hallberg, 2001, Journal of medicinal chemistry.

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.

Computational analysis of binding of P1 variants to trypsin

J. Åqvist, B. Brandsdal, J. Åqvist, 2001, Protein science : a publication of the Protein Society.