Johan Åqvist
Johan Åqvist
Professor of Theoretical Chemistry, Uppsala University
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Ion-water interaction potentials derived from free energy perturbation simulations
J Aqvist
The Journal of Physical Chemistry 94 (21), 8021-8024, 1990
A new method for predicting binding affinity in computer-aided drug design
J Åqvist, C Medina, JE Samuelsson
Protein Engineering, Design and Selection 7 (3), 385-391, 1994
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
J Åqvist, A Warshel
Chemical reviews 93 (7), 2523-2544, 1993
Electrostatic energy and macromolecular function
A Warshel, J Aqvist
Annual review of biophysics and biophysical chemistry 20 (1), 267-298, 1991
Ion permeation mechanism of the potassium channel
J Åqvist, V Luzhkov
Nature 404 (6780), 881-884, 2000
Ligand binding affinity prediction by linear interaction energy methods
T Hansson, J Marelius, J Åqvist
Journal of computer-aided molecular design 12 (1), 27-35, 1998
The three‐dimensional structure of retinol‐binding protein.
ME Newcomer, TA Jones, J Aqvist, J Sundelin, U Eriksson, L Rask, ...
The EMBO journal 3 (7), 1451-1454, 1984
Ligand binding affinities from MD simulations
J Åqvist, VB Luzhkov, BO Brandsdal
Accounts of chemical research 35 (6), 358-365, 2002
On the validity of electrostatic linear response in polar solvents
J Åqvist, T Hansson
The Journal of Physical Chemistry 100 (22), 9512-9521, 1996
Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems
J Marelius, K Kolmodin, I Feierberg, J Åqvist
Journal of Molecular Graphics and Modelling 16 (4-6), 213-225, 1998
Free energy calculations and ligand binding
BO Brandsdal, F Österberg, M Almlöf, I Feierberg, VB Luzhkov, J Åqvist
Advances in protein chemistry 66, 123-158, 2003
Dipoles localized at helix termini of proteins stabilize charges
J Aqvist, H Luecke, FA Quiocho, A Warshel
Proceedings of the National Academy of Sciences 88 (5), 2026-2030, 1991
Mechanism of peptide bond synthesis on the ribosome
S Trobro, J Åqvist
Proceedings of the National Academy of Sciences 102 (35), 12395-12400, 2005
Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data?
J Åqvist, K Kolmodin, J Florian, A Warshel
Chemistry & biology 6 (3), R71-R80, 1999
Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations
T Hansson, J Åqvist
Protein Engineering, Design and Selection 8 (11), 1137-1144, 1995
The linear interaction energy method for predicting ligand binding free energies
J Aqvist, J Marelius
Combinatorial chemistry & high throughput screening 4 (8), 613-626, 2001
Calculation of absolute binding free energies for charged ligands and effects of long‐range electrostatic interactions
J ÅQvist
Journal of computational chemistry 17 (14), 1587-1597, 1996
Cyclic HIV-1 protease inhibitors derived from mannitol: synthesis, inhibitory potencies, and computational predictions of binding affinities
J Hultén, NM Bonham, U Nillroth, T Hansson, G Zuccarello, A Bouzide, ...
Journal of medicinal chemistry 40 (6), 885-897, 1997
Enzymes work by solvation substitution rather than by desolvation
A Warshel, J Aqvist, S Creighton
Proceedings of the National Academy of Sciences 86 (15), 5820-5824, 1989
Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A
J Aqvist, A Warshel
Biophysical journal 56 (1), 171-182, 1989
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