M. Nagaraju

发表

Mapping Free Energy Pathways for ATP Hydrolysis in the E. coli ABC Transporter HlyB by the String Method

J. Pu, Yan Zhou, P. Ojeda-May, 2018, Molecules.

Toward Determining ATPase Mechanism in ABC Transporters: Development of the Reaction Path-Force Matching QM/MM Method.

J. Pu, Yan Zhou, Y. Zhou, 2016, Methods in enzymology.

Design, synthesis and biological evaluation of di-substituted noscapine analogs as potent and microtubule-targeted anticancer agents.

D. Hamelberg, V. Tandon, R. Aneja, 2015, Bioorganic & medicinal chemistry letters.

Molecular cycloencapsulation augments solubility and improves therapeutic index of brominated noscapine in prostate cancer cells.

D. Hamelberg, V. Rangari, R. Aneja, 2012, Molecular pharmaceutics.

Formation of a spiral-shaped inorganic-organic hybrid chain, [Cu(II)(2,2'-bipy)(H(2)O)(2)Al(OH)(6)Mo(6)O(18)](n)()(n)()(-): influence of intra- and interchain supramolecular interactions.

Samar K. Das, M. Nagaraju, Vaddypally Shivaiah, 2003, Inorganic chemistry.

Comparative study on formamide–water complex

G. N. Sastry, M. Nagaraju, 2009 .

Extracellular Calcium Modulates Actions of Orthosteric and Allosteric Ligands on Metabotropic Glutamate Receptor 1α*

Jenny J. Yang, E. Brown, D. Hamelberg, 2013, The Journal of Biological Chemistry.

Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes

G. Narahari Sastry, M. Nagaraju, 2011, Journal of molecular modeling.

Novel third-generation water-soluble noscapine analogs as superior microtubule-interfering agents with enhanced antiproliferative activity.

Eric A. Owens, D. Hamelberg, V. Tandon, 2014, Biochemical pharmacology.

Cyclodextrin Complexes of Reduced Bromonoscapine in Guar Gum Microspheres Enhance Colonic Drug Delivery

D. Hamelberg, V. Rangari, R. Aneja, 2014, Molecular pharmaceutics.

Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force.

Y. Shao, J. Pu, Yan Zhou, 2021, Journal of chemical theory and computation.

Dual Role of Electron-Accepting Metal-Carboxylate Ligands: Reversible Expansion of Exciton Delocalization and Passivation of Nonradiative Trap-States in Molecule-like CdSe Nanocrystals.

Meghan B. Teunis, R. Sardar, B. Muhoberac, 2016, Journal of the American Chemical Society.

Cyclophilin A Inhibition: Targeting Transition-State-Bound Enzyme Conformations for Structure-Based Drug Design

Donald Hamelberg, Mulpuri Nagaraju, Lauren C. McGowan, 2013, J. Chem. Inf. Model..

Elucidating the role of surface passivating ligand structural parameters in hole wave function delocalization in semiconductor cluster molecules.

J. Pu, Mangilal Agarwal, Meghan B. Teunis, 2017, Nanoscale.

Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer

G. Madhavi Sastry, G. Narahari Sastry, J. Narashima Murthy, 2006, J. Comput. Aided Mol. Des..

Theoretical studies on inclusion complexes of cyclodextrins.

G. Sastry, M. Nagaraju, 2009, Journal of Physical Chemistry A.

Extracellular Calcium Modulates Actions of Orthosteric and Allosteric Ligands on Metabotropic Glutamate Receptor 1α*

Jenny J. Yang, D. Hamelberg, P. Conn, 2013, The Journal of Biological Chemistry.