| Ion-water interaction potentials derived from free energy perturbation simulations J Aqvist The Journal of Physical Chemistry 94 (21), 8021-8024, 1990 | 1895 | 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 | 1485 | 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 | 995 | 1993 |
| Ligand binding affinity prediction by linear interaction energy methods T Hansson, J Marelius, J Åqvist Journal of computer-aided molecular design 12, 27-35, 1998 | 578 | 1998 |
| Electrostatic energy and macromolecular function A Warshel, J Aqvist Annual review of biophysics and biophysical chemistry 20 (1), 267-298, 1991 | 547 | 1991 |
| Ion permeation mechanism of the potassium channel J Åqvist, V Luzhkov Nature 404 (6780), 881-884, 2000 | 531 | 2000 |
| 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 | 522 | 1984 |
| Ligand binding affinities from MD simulations J Åqvist, VB Luzhkov, BO Brandsdal Accounts of chemical research 35 (6), 358-365, 2002 | 449 | 2002 |
| 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 | 379 | 1998 |
| Molecular dynamics simulations of water and biomolecules with a Monte Carlo constant pressure algorithm J Åqvist, P Wennerström, M Nervall, S Bjelic, BO Brandsdal Chemical physics letters 384 (4-6), 288-294, 2004 | 344 | 2004 |
| On the validity of electrostatic linear response in polar solvents J Åqvist, T Hansson The Journal of Physical Chemistry 100 (22), 9512-9521, 1996 | 343 | 1996 |
| 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 | 275 | 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 | 251 | 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 | 246 | 2005 |
| 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 | 239 | 2001 |
| 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 | 199 | 1997 |
| 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 | 198 | 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 | 194 | 1995 |
| 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 | 193 | 1996 |
| 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 | 190 | 1989 |
Hugo Gutierrez-de-TeranAssociate Professor, Department of Cell and molecular biology, Uppsala University在 icm.uu.se 的电子邮件经过验证
