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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Software news and updates - CHARNIM-GUI: A web-based grraphical user interface for CHARMM
Sunhwan Jo et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Understanding ionic liquids through atomistic and coarse-grained molecular dynamics simulations
Yanting Wang et al.
ACCOUNTS OF CHEMICAL RESEARCH (2007)
Simulations of ionic liquids, solutions, and surfaces
Ruth M. Lynden-Bell et al.
ACCOUNTS OF CHEMICAL RESEARCH (2007)
Comparison of charge models for fixed-charge force fields: Small-molecule hydration free energies in explicit solvent
David L. Mobley et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
Tobias Fink et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Setting up and running molecular dynamics simulations of membrane proteins
Christian Kandt et al.
METHODS (2007)
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Jeff Greeley et al.
NATURE MATERIALS (2006)
Automatic atom type and bond type perception in molecular mechanical calculations
Junmei Wang et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2006)
Protein folding thermodynamics and dynamics: Where physics, chemistry, and biology meet
Eugene Shakhnovich
CHEMICAL REVIEWS (2006)
Designing molecules by optimizing potentials
ML Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Interfacial folding and membrane insertion of designed peptides studied by molecular dynamics simulations
W Im et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
MR Shirts et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The many roles of computation in drug discovery
WL Jorgensen
SCIENCE (2004)
Exploring folding free energy landscapes using computational protein design
B Kuhlman et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2004)
The progress of membrane protein structure determination
SH White
PROTEIN SCIENCE (2004)
Docking and scoring in virtual screening for drug discovery: Methods and applications
DB Kitchen et al.
NATURE REVIEWS DRUG DISCOVERY (2004)
Empirical force fields for biological macromolecules: Overview and issues
AD Mackerell
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Calculation of the water-cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field
JL Maccallum et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins
MR Shirts et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Rationalization of the effects of mutations on peptide and protein aggregation rates
F Chiti et al.
NATURE (2003)
Active learning with support vector machines in the drug discovery process
MK Warmuth et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Atomistic protein folding simulations on the submillisecond time scale using worldwide distributed computing
VS Pande et al.
BIOPOLYMERS (2003)
Absolute comparison of simulated and experimental protein-folding dynamics
CD Snow et al.
NATURE (2002)
Molecular dynamics simulations of biomolecules
M Karplus et al.
NATURE STRUCTURAL BIOLOGY (2002)
Calculation of the free energy of solvation for neutral analogs of amino acid side chains
A Villa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Free energy calculations. The long and winding gilded road
C Chipot et al.
MOLECULAR SIMULATION (2002)
Self-assembly and mineralization of peptide-amphiphile nanofibers
JD Hartgerink et al.
SCIENCE (2001)
Scaling of hydrophobic solvation free energies
DM Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)