M. Rami Reddy

发表

Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length

M. Rami Reddy, Mark D. Erion, M. Erion, 2009, J. Comput. Aided Mol. Des..

Homology modeling of 5-lipoxygenase and hints for better inhibitor design

M. Rami Reddy, P. Aparoy, R. N. Reddy, 2008, J. Comput. Aided Mol. Des..

Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length

M. Rami Reddy, Mark D. Erion, 1999, J. Comput. Chem..

Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose‐1,6‐bisphosphatase inhibitors

M. Rami Reddy, P. Aparoy, P. Reddanna, 2011, J. Comput. Chem..

Solution structure of papain as studied by molecular mechanics and molecular dynamics techniques

M. Rami Reddy, N. Swamy Kandadai, 1996, J. Comput. Chem..

Calculation of relative free energy differences for the covalent hydration of organic compounds: A combined quantum mechanical and free energy perturbation study

M. Rami Reddy, Mark D. Erion, M. Erion, 1995, J. Comput. Chem..

Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields

Atul Agarwal, M. Rami Reddy, Mark D. Erion, 1998, J. Comput. Chem..

Assessment of methods used for predicting lipophilicity: Application to nucleosides and nucleoside bases

M. Rami Reddy, Mark D. Erion, Vellarkad N. Viswanadhan, 1993, J. Comput. Chem..

Ab initio quantum mechanics‐based free energy perturbation method for calculating relative solvation free energies

M. Rami Reddy, Mark D. Erion, U. C. Singh, 2007, J. Comput. Chem..

Calculation of relative binding affinities of fructose 1,6‐bisphosphatase mutants with adenosine monophosphate using free energy perturbation method

M. Rami Reddy, R. N. Reddy, P. Reddanna, 2007, J. Comput. Chem..

Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length

M. Rami Reddy, Mark D. Erion, M. Erion, 1999, J. Comput. Chem..

Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities

Atul Agarwal, M. Rami Reddy, Mark D. Erion, 2007 .

Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields

Atul Agarwal, M. Rami Reddy, Mark D. Erion, 1998, J. Comput. Chem..

Overview of Rational Drug Design

M. Rami Reddy, Abby L. Parrill, A. Parrill, 1999 .

Free energy calculations in rational drug design

M. Rami Reddy, Mark D. Erion, M. Erion, 2001 .

Calculation of Relative Hydration Free Energy Differences for Heteroaromatic Compounds: Use in the Design of AMP Deaminase Inhibitors

M. Rami Reddy, Mark D. Erion, 1999 .

Computer-Assisted Scanning of Ligand Interactions: Analysis of the Fructose 1,6-Bisphosphatase−AMP Complex Using Free Energy Calculations

M. Rami Reddy, Mark D. Erion, M. Erion, 2000 .

MB06322 (CS-917): A potent and selective inhibitor of fructose 1,6-bisphosphatase for controlling gluconeogenesis in type 2 diabetes

Tao Jiang, M. Rami Reddy, Mark D. Erion, 2005, Proceedings of the National Academy of Sciences of the United States of America.

A molecular dynamics study of the structure and dynamics of water between dilauroylphosphatidylethanolamine bilayers

M. Rami Reddy, Max L. Berkowitz, M. R. Reddy, 1992 .