Johan Åqvist

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Bjørn Olav BrandsdalDepartment of Chemistry, University of Tromsø, 9037 Tromsø, NorwayVerified email at uit.no
Geir Villy IsaksenProject Manager - Helse Nord IKTVerified email at hnikt.no
Isabella FeierbergJnana TherapeuticsVerified email at jnanatx.com
Shina Caroline Lynn KamerlinGeorgia Institute of TechnologyVerified email at gatech.edu
Jens CarlssonProfessor, Uppsala UniversityVerified email at icm.uu.se
SINISA BJELICLinnaeus universityVerified email at lnu.se
Willem JespersLeiden UniversityVerified email at lacdr.leidenuniv.nl
Henrik KeränenJanssen pharmaceuticaVerified email at its.jnj.com
Masoud Kazemi ShalkouhiBarcelona Supercomputing CenterVerified email at bsc.es
Christoffer LindEvotecVerified email at evotec.com
Mats LarhedProfessor in Medicinal Chemistry, Uppsala UniversityVerified email at ilk.uu.se
Paul BauerResearcher at KTH Stockholm, SciLifeLabVerified email at kth.se
Sudarsana Reddy VangaPh.D. in Computational BiologyVerified email at kth.se
Eddy Sotelo, ORCID: 0000-0001-5571...Full Professor of Medicinal Chemistry, CIQUS, Santiago de Compostela University.Verified email at usc.es
Fernanda DuarteUniversity of OxfordVerified email at chem.ox.ac.uk
Måns EhrenbergCell and Molecular BiologyVerified email at icm.uu.se
Yasmin ShamsudinStanford UniversityVerified email at stanford.edu
Dan LarhammarProfessor of Molecular Cell Biology, Uppsala UniversityVerified email at neuro.uu.se
Stefan David KnightUppsala University, Department of Cell and Molecular BiologyVerified email at icm.uu.se
Etienne DecrolyCNRS, Aix Marseille UniversitéVerified email at univ-amu.fr

Johan Åqvist

Professor of Theoretical Chemistry, Uppsala University

Verified email at xray.bmc.uu.se - Homepage

Computational Structural Biology Computational Biochemistry


Title Sort by citations Sort by year Sort by title	Cited by Cited by	Year
Ion-water interaction potentials derived from free energy perturbation simulations J Aqvist The Journal of Physical Chemistry 94 (21), 8021-8024, 1990	1920	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	1499	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	1000	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	585	1998
Electrostatic energy and macromolecular function A Warshel, J Aqvist Annual review of biophysics and biophysical chemistry 20 (1), 267-298, 1991	549	1991
Ion permeation mechanism of the potassium channel J Åqvist, V Luzhkov Nature 404 (6780), 881-884, 2000	533	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	529	1984
Ligand binding affinities from MD simulations J Åqvist, VB Luzhkov, BO Brandsdal Accounts of chemical research 35 (6), 358-365, 2002	458	2002
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	390	2004
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	383	1998
On the validity of electrostatic linear response in polar solvents J Åqvist, T Hansson The Journal of Physical Chemistry 100 (22), 9512-9521, 1996	346	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	282	2003
Mechanism of peptide bond synthesis on the ribosome S Trobro, J Åqvist Proceedings of the National Academy of Sciences 102 (35), 12395-12400, 2005	251	2005
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
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	246	2001
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	199	1999
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
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	196	1996
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	195	1995
Force field independent metal parameters using a nonbonded dummy model F Duarte, P Bauer, A Barrozo, BA Amrein, M Purg, J Åqvist, SCL Kamerlin The Journal of Physical Chemistry B 118 (16), 4351-4362, 2014	192	2014

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