Anders Wallqvist
Anders Wallqvist
United States Army Medical Research and Development Command
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Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation
C Rønne, L Thrane, PO Åstrand, A Wallqvist, KV Mikkelsen, SR Keiding
The Journal of chemical physics 107, 5319, 1997
A molecular dynamics study of polarizable water
P Ahlström, A Wallqvist, S Engström, B Jönsson
Molecular Physics 68 (3), 563-581, 1989
Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation
G Karlstroem, P Linse, A Wallqvist, B Joensson
Journal of the American Chemical Society 105 (12), 3777-3782, 1983
Hydrophobic interactions in aqueous urea solutions with implications for the mechanism of protein denaturation
A Wallqvist, DG Covell, D Thirumalai
Journal of the American Chemical Society 120 (2), 427-428, 1998
Computer simulation of hydrophobic hydration forces on stacked plates at short range
A Wallqvist, BJ Berne
The Journal of Physical Chemistry 99 (9), 2893-2899, 1995
Simplified amino acid alphabets for protein fold recognition and implications for folding
LR Murphy, A Wallqvist, RM Levy
Protein engineering 13 (3), 149-152, 2000
Classification of scaffold-hopping approaches
H Sun, G Tawa, A Wallqvist
Drug discovery today 17 (7-8), 310-324, 2012
Correlation between native-state hydrogen exchange and cooperative residue fluctuations from a simple model
I Bahar, A Wallqvist, DG Covell, RL Jernigan
Biochemistry 37 (4), 1067-1075, 1998
New intermolecular energy calculation scheme: applications to potential surface and liquid properties of water
A Wallqvist, P Ahlström, G Karlström
Journal of Physical Chemistry 94 (4), 1649-1656, 1990
Effective potentials for liquid water using polarizable and nonpolarizable models
A Wallqvist, BJ Berne
The Journal of Physical Chemistry 97 (51), 13841-13851, 1993
Properties of flexible water models
A Wallqvist, O Teleman
Molecular Physics 74 (3), 515-533, 1991
Anticancer metal compounds in NCI's tumor-screening database: putative mode of action
R Huang, A Wallqvist, DG Covell
Biochemical pharmacology 69 (7), 1009-1039, 2005
Molecular dynamics study of the dependence of water solvation free energy on solute curvature and surface area
A Wallqvist, BJ Berne
The Journal of Physical Chemistry 99 (9), 2885-2892, 1995
Behavior of the hydrated electron at different temperatures: structure and absorption spectrum
A Wallqvist, G Martyna, BJ Berne
The Journal of Physical Chemistry 92 (7), 1721-1730, 1988
Localization of an excess electron in water clusters
A Wallqvist, D Thirumalai, BJ Berne
The Journal of chemical physics 85 (3), 1583-1591, 1986
A preference‐based free‐energy parameterization of enzyme‐inhibitor binding. Applications to HIV‐1‐protease inhibitor design
A Wallqvist, RL Jernigan, DG Covell
Protein Science 4 (9), 1881-1903, 1995
Path integral Monte Carlo study of the hydrated electron
A Wallqvist, D Thirumalai, BJ Berne
The Journal of chemical physics 86 (11), 6404-6418, 1987
Molecular models of water: Derivation and description
A Wallqvist, RD Mountain
Reviews in Computational Chemistry 13, 183-248, 1999
Synthesis and biological properties of novel pyridinioalkanoyl thiolesters (PATE) as anti-HIV-1 agents that target the viral nucleocapsid protein zinc fingers
JA Turpin, Y Song, JK Inman, M Huang, A Wallqvist, A Maynard, ...
Journal of medicinal chemistry 42 (1), 67-86, 1999
Distinguishing native conformations of proteins from decoys with an effective free energy estimator based on the opls all‐atom force field and the surface generalized Born …
AK Felts, E Gallicchio, A Wallqvist, RM Levy
Proteins: Structure, Function, and Bioinformatics 48 (2), 404-422, 2002
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