Recognition dynamics of trinuclear copper cluster and associated histidine residues through conserved or semi-conserved water molecules in human Ceruloplasmin: The involvement of aspartic and glutamic acid gates

Recognition dynamics of dopamine to human Monoamine oxidase B: role of Leu171/Gln206 and conserved water molecules in the active site cavity

(2017) Subrata Dasgupta et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Ceruloplasmin and other copper binding components of blood plasma and their functions: an update

(2016) M. C. Linder   Metallomics

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

(2015) Fang Liu et al.   Journal of Chemical Theory and Computation

Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients

(2015) Chenchen Song et al.   Journal of Chemical Theory and Computation

The putative role of some conserved water molecules in the structure and function of human transthyretin

(2015) Avik Banerjee et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

An insight to the conserved water mediated dynamics of catalytic His88 and its recognition to thyroxin and RBP binding residues in human transthyretin

(2014) Avik Banerjee et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Neurodegeneration with brain iron accumulation: update on pathogenic mechanisms

(2014) Sonia Levi et al.   Frontiers in Pharmacology

172 Role of conserved water molecular triad in the recognition of IMP, NAD+with Asp 274, Asn 303, Arg 322, and Asp 364 in both the isoform of hIMPDH

(2013) Deepak K. Mishra et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Simulation of the cavity-binding site of three bacterial multicopper oxidases upon complex stabilization: interactional profile and electron transference pathways

(2013) Martiniano Bello et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

NBO 6.0: Natural bond orbital analysis program

(2013) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

(2013) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ceruloplasmin: Macromolecular Assemblies with Iron-Containing Acute Phase Proteins

(2013) Valeriya R. Samygina et al.   PLoS One

Multi-Copper Oxidases and Human Iron Metabolism

(2013) Ganna Vashchenko et al.   Nutrients

Molecular Modeling of the Ternary Complex of Rusticyanin-Cytochrome c4-Cytochrome Oxidase: An Insight to Possible H-Bond Mediated Recognition and Electron Transfer Reaction inT.ferrooxidans

(2012) B. P. Mukhopadhyay et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Docking Simulation and Competitive Experiments Validate the Interaction Between the 2,5-Xylidine Inhibitor andRigidoporus lignosusLaccase

(2012) Maria Teresa Cambria et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

An Insight to Conserved Water Molecular Dynamics of Catalytic and Structural Zn+2ions in Matrix Metalloproteinase 13 of Human

(2012) Bornali Chakrabarti et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

The Role of Metal Regulatory Proteins in Brain Oxidative Stress: A Tutorial

(2012) Wayne Briner   Oxidative Medicine and Cellular Longevity

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Structural and functional role of water molecules in bovine pancreatic phospholipase A2: a data-mining approach

(2008) Shankar Prasad Kanaujia et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Spectroscopic Studies of Perturbed T1 Cu Sites in the Multicopper OxidasesSaccharomyces cerevisiaeFet3p andRhus verniciferaLaccase:  Allosteric Coupling between the T1 and Trinuclear Cu Sites†

(2008) Anthony J. Augustine et al.   BIOCHEMISTRY