Shashidhar N. Rao

发表

Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin

U. Singh, P. Kollman, P. Bash, 1987, Nature.

Utility of scoring function customization in docking-based virtual screening approaches

Shashidhar N. Rao, Govardhan A. Balaji, Vitukudi N. Balaji, 2013 .

An integrated computational workflow for efficient and quantitative modeling of renin inhibitors.

Govindan Subramanian, G. Subramanian, Shashidhar N. Rao, 2012, Bioorganic & medicinal chemistry.

APOLLO pharmacophores and the pseudoreceptor concept

James P. Snyder, Roberto Pellicciari, Konrad F. Koehler, 1993 .

Docking and 3-D QSAR studies on the binding of tetrahydropyrimid-2-one HIV-1 protease inhibitors

Shashidhar N. Rao, Govardhan A. Balaji, V. N. Balaji, 2013 .

Design, synthesis, and qualitative structure-activity evaluations of novel β-secretase inhibitors as potential Alzheimer's drug leads.

Raed A. Al‐Qawasmeh, O. El‐Agnaf, Marco F. Schmidt, 2011, Journal of medicinal chemistry.

Comprehending renin inhibitor's binding affinity using structure-based approaches.

G. Subramanian, Shashidhar N. Rao, 2013, Bioorganic & medicinal chemistry letters.

Experimental conformational energy maps of proteins and peptides

H. G. Nagendra, Shashidhar N. Rao, Govardhan A. Balaji, 2017, Proteins.

A Sequence and Structure Based Method to Predict Putative Substrates, Functions and Regulatory Networks of Endo Proteases

Y. Hooda, Shashidhar N. Rao, Suyog U. Pol, 2009, PloS one.

Protonated 3-fluoropiperidines: an unusual fluoro directing effect and a test for quantitative theories of solvation

J. Snyder, Shashidhar N. Rao, D. Lankin, 1993 .

Methoxyphenol derivatives as reversible inhibitors of myeloperoxidase as potential antiatherosclerotic agents.

S. Rajagopalan, S. Parthasarathy, A. Maiseyeu, 2019, Future medicinal chemistry.

TRPV1 antagonism by piperazinyl-aryl compounds: A Topomer-CoMFA study and its use in virtual screening for identification of novel antagonists.

V. Viswanadhan, Shashidhar N. Rao, Vijayalakshmi Mahadevan, 2017, Journal of molecular graphics & modelling.

CONFORMATIONS OF DEOXYDODECANUCLEOTIDES WITH PYRIMIDINE (6‐4) PYRIMIDONE PHOTOADDUCTS

P. Kollman, Shashidhar N. Rao, 1985, Photochemistry and photobiology.

Rational design and synthesis of potent dibenzazepine motifs as beta-secretase inhibitors.

Raed A. Al‐Qawasmeh, S. Sabri, T. Al‐Tel, 2009, Journal of medicinal chemistry.

Nucleophilic Opening of N-Carboalkoxy-2,3-anhydro-1-deoxymannojirimycin. A Useful Method for the Syntheses of 2-, 3- and 2,3-Disubstituted 1-Deoxynojirimycin Analogs

R. Mueller, I. Khanna, R. Weier, 1995 .

Conformational studies on model dipeptides of Gly, L -Ala and their Cα-substituted analogs

K. Ramnarayan, Shashidhar N. Rao, V. N. Balaji, 2009 .

Hydrogen‐bonding preferences in 2,6‐diaminopurine: uracil (thymine) and 8‐methyl adenine:uracil (thymine) complexes

P. Kollman, Shashidhar N. Rao, 1986, Biopolymers.

Structural changes by sulfoxidation of phenothiazine drugs

Peter A. Kollman, Svein G. Dahl, Shashidhar N. Rao, 1992, J. Comput. Aided Mol. Des..

Structural analyses of β-amino acid containing peptides

K. Ramnarayan, Shashidhar N. Rao, V. N. Balaji, 1993 .

Effects of nucleotide bromination on the stabilities of Z‐RNA and Z‐DNA: A molecular mechanics/thermodynamic perturbation study

C. C. Hardin, P. Kollman, I. Tinoco, 1989, Biopolymers.

Validation Studies of the Site-Directed Docking Program LibDock

Martha S. Head, Shashidhar N. Rao, Amit Kulkarni, 2007, J. Chem. Inf. Model..

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

David E. Shaw, Richard A. Friesner, Steven L. Dixon, 2006, J. Comput. Aided Mol. Des..

NMR spectroscopy and conformational analysis of 3-deoxy-3-C-(hydroxymethyl)-1,2:5,6-di-O-isopropylidene-α-d-allofuranose

Shashidhar N. Rao, D. C. Lankin, Sean T. Nugent, 1993 .

Conformational Studies on Nucleosides with Furanose Ring Modifications. 1.

Shashidhar N. Rao, 1998 .

Conformational Studies Using Molecular Mechanics on Model Peptides with 1-Aminocycloalkane 1-Carboxylic Acid Residues

Shashidhar N. Rao, V. N. Balaji, M. Chan, 1997 .

Conformations of the 8-methylated and unmethylated ribohexamer r(CGCGCG)2

P. Kollman, Shashidhar N. Rao, 1986 .

7 – Modeling Drug–Receptor Interactions

J. Snyder, K. Koehler, Shashidhar N. Rao, 1996 .

CONFORMATIONAL STUDIES ON DEOXYRIBONUCLEOSIDES OF C6-SUBSTITUTED PYRIMIDINES

Shashidhar N. Rao, 1995 .

Modeling Complex Molecular Interactions Involving Proteins and DNA a

U. Singh, P. Kollman, S. Weiner, 1986, Annals of the New York Academy of Sciences.

Improving database enrichment through ensemble docking

Woody Sherman, Paul C. Sanschagrin, Matthew P. Repasky, 2008, J. Comput. Aided Mol. Des..

PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching

Steven L Dixon, Alexander M Smondyrev, Shashidhar N Rao, 2006, Chemical biology & drug design.

Conformational Studies on Model Peptides and Peptidomimetics

K. Ramnarayan, Shashidhar N. Rao, V. N. Balaji, 1994 .

Molecular docking studies on JNK inhibitors at the allosteric JNK – JIP interaction site

Shashidhar N. Rao, V. N. Balaji, 2012 .

Theoretical Simulations on d(CGCGAATTCGCG)2 with cis-syn Thymine–Thymine Cyclobutane Dimer

P. Kollman, Shashidhar N. Rao, 1993 .

Conformations of the noncovalent and covalent complexes between mitomycins A and C and d(GCGCGCGCGC)2

U. Singh, P. Kollman, Shashidhar N. Rao, 1986 .

Simulations of the B‐DNA molecular dynamics of d(CGCGAATTCGCG)2 and d(GCGCGCGCGC)2: An analysis of the role of initial geometry and a comparison of united and all‐atom models

P. Kollman, Shashidhar N. Rao, 1990, Biopolymers.

Free energy calculation on base specificity of drug – DNA interactions: Application to daunomycin and acridine intercalation into DNA

P. Kollman, P. Cieplak, P. Grootenhuis, 1990, Biopolymers.

Protonated 3-Fluoropiperidines: An Unusual Fluoro Directing Effect and a Test for Quantitative Theories of Solvation.

J. Snyder, Shashidhar N. Rao, D. Lankin, 1993 .

Molecular Mechanical Studies on the B → Z Energetics of DNA Sequences

P. Kollman, T. Jovin, Shashidhar N. Rao, 1988 .

On the role of uniform and mixed sugar puckers in DNA double-helical structures

P. Kollman, Shashidhar N. Rao, 1985 .

Molecular Dynamics Simulations of DNA Double Helices: Studies of Sequence Dependence and the Role of Mismatch Pairs in the DNA Helix

U. Singh, P. Kollman, Shashidhar N. Rao, 1986 .

Molecular mechanical studies on left‐ and right‐handed B‐DNA

R. Langridge, P. Kollman, N. Pattabiraman, 1987, Biopolymers.

NMR spectroscopy and conformational analysis of substituted 1,2:5,6-di-O-isopropylidene-α-d-allofuranose derivatives

Shashidhar N. Rao, D. Lankin, Sean T. Nugent, 1992 .

Tracking binding modes of 1,2,4-trisubstituted imidazolinone P38 MAP kinase and ERK-2 inhibitors.

Shashidhar N. Rao, 2017, Journal of molecular graphics & modelling.

Partially Unified Multiple Property Recursive Partitioning (PUMP-RP) Analyses of Cyclooxygenase (COX) Inhibitors

Shashidhar N. Rao, Thomas P. Stockfisch, Shashidhar N. Rao, 2003, J. Chem. Inf. Comput. Sci..

Molecular docking studies in factor XIa binding site

Shashidhar N. Rao, Govardhan A. Balaji, V. Balaji, 2016 .

Is 3′-nucleotide rigid?

N. Pattabiraman, V. Sasisekharan, Shashidhar N. Rao, 1980, Nature.