Rizzo, Robert C. - Department of Applied Mathematics and Statistics, SUNY at Stony Brook

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Rizzo, Robert C. - Department of Applied Mathematics and Statistics, SUNY at Stony Brook

Calculation of binding free energies for non-zinc chelating pyrimidine dicarboxamide inhibitors with MMP-13
Estimation of Absolute Free Energies of Hydration using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions
OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem
HIV-1 Protease Flaps Spontaneously Close to the Correct Structure in Simulations Following Manual Placement of an Inhibitor into the Open State
Estimation of Binding Affinities for HEPT and Nevirapine Analogues with HIV-1 Reverse Transcriptase via Monte Carlo Simulations
A Molecular Basis for the Selectivity of Thiadiazole Urea Inhibitors with Stromelysin-1 and Gelatinase-A from Generalized Born Molecular Dynamics
Ab Initio/IGLO/NMR Investigation of nido-C4B7H11 Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns
pubs.acs.org/BiochemistryPublished on Web 07/23/2009r 2009 American Chemical Society Biochemistry 2009, 48, 84358448 8435
HIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulations
Computational Advances in Structure Based Drug Design with Applications to HIV-1 Reverse Transcriptase
Prediction of Activity for Nonnucleoside Inhibitors with HIV-1 Reverse Transcriptase Based on Monte Carlo Simulations
ORIGINAL PAPER Development and validation of a modular, extensible docking
Binding of Antifusion Peptides With HIVgp41 From Molecular Dynamics Simulations: Quantitative
Validation of a Model for the Complex of HIV-1 Reverse Transcriptase with Sustiva through
Antiviral Drug Design: Computational Analyses of the Effects of the L100I Mutation for HIV-RT on the Binding of NNRTIs
Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models
September 2008 Volume 4 Number 9 PUBLISHED BY THE AMERICAN CHEMICAL SOCIETY http://pubs.acs.org/JCTC
pubs.acs.org/BiochemistryPublished on Web 03/15/2010r 2010 American Chemical Society Biochemistry 2010, 49, 35753592 3575
DOCK 6: Combining techniques to model RNAsmall molecule complexes
Docking Validation Resources: Protein Family and Ligand Flexibility Experiments Sudipto Mukherjee,
Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological
Implementation and Evaluation of a Docking-Rescoring Method Using Molecular Footprint Comparisons
Therapeutics, Targets, and Chemical Biology Small-Molecule Anticancer Compounds Selectively Target