M. Rami Reddy - researchr alias

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Viewing Publication 1 - 10 from 10

2011

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 inhibitorsR. S. Rathore, P. Aparoy, P. Reddanna, A. K. Kondapi, M. Rami Reddy. jcc, 32(10):2097-2103, 2011. [doi]

2009

Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation lengthM. Rami Reddy, Mark D. Erion. jcamd, 23(12):837-843, 2009. [doi]

2008

Homology modeling of 5-lipoxygenase and hints for better inhibitor designP. Aparoy, R. N. Reddy, Lalitha Guruprasad, M. Rami Reddy, P. Reddanna. jcamd, 22(9):611-619, 2008. [doi]

2007

Calculation of relative binding affinities of fructose 1, 6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation methodRavichandra Mutyala, R. N. Reddy, M. Sumakanth, P. Reddanna, M. Rami Reddy. jcc, 28(5):932-937, 2007. [doi]

::::Ab initio:::: quantum mechanics-based free energy perturbation method for calculating relative solvation free energiesM. Rami Reddy, U. C. Singh, Mark D. Erion. jcc, 28(2):491-494, 2007. [doi]

1999

Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation lengthM. Rami Reddy, Mark D. Erion. jcc, 20(10):1018-1027, 1999. [doi]

1998

Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fieldsM. Rami Reddy, Mark D. Erion, Atul Agarwal, Vellarkad N. Viswanadhan, D. Quentin McDonald, W. Clark Still. jcc, 19(7):769-780, 1998. [doi]

1996

Solution structure of papain as studied by molecular mechanics and molecular dynamics techniquesN. Swamy Kandadai, M. Rami Reddy. jcc, 17(11):1328-1338, 1996. [doi]

1995

Calculation of Relative Free Energy Differrences for the Covalent Hydration of Organic Compounds: A Combined Quantum Mechanical and Free Energy Perturbation StudyMark D. Erion, M. Rami Reddy. jcc, 16(12):1513-1521, 1995.

1993

Assessment of methods used for predicting lipophilicity: Application to nucleosides and nucleoside basesVellarkad N. Viswanadhan, M. Rami Reddy, Russell J. Bacquet, Mark D. Erion. jcc, 14(9):1019-1026, 1993. [doi]

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