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Electrostatics

Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assays

Laura Guasch, Maria José Ojeda, [ ... ], Gerard Pujadas

FASCAPLYSIN as a Specific Inhibitor for CDK4: Insights from Molecular Modelling

Muhammad Imtiaz Shafiq, Thomas Steinbrecher, Ralf Schmid

Down-Regulation of Small Rubber Particle Protein Expression Affects Integrity of Rubber Particles and Rubber Content in Taraxacum brevicorniculatum

Andrea Hillebrand, Janina J. Post, [ ... ], Christian Schulze Gronover

Mg²⁺ in the Major Groove Modulates B-DNA Structure and Dynamics

Marc Guéroult, Olivier Boittin, [ ... ], Brigitte Hartmann

Loop 7 of E2 Enzymes: An Ancestral Conserved Functional Motif Involved in the E2-Mediated Steps of the Ubiquitination Cascade

Elena Papaleo, Nicola Casiraghi, [ ... ], Luca De Gioia

An Automated Flow for Directed Evolution Based on Detection of Promiscuous Scaffolds Using Spatial and Electrostatic Properties of Catalytic Residues

Sandeep Chakraborty

A Study on the Effect of Surface Lysine to Arginine Mutagenesis on Protein Stability and Structure Using Green Fluorescent Protein

Sriram Sokalingam, Govindan Raghunathan, Nagasundarapandian Soundrarajan, Sun-Gu Lee

A Common Ca²⁺-Driven Interdomain Module Governs Eukaryotic NCX Regulation

Moshe Giladi, Yehezkel Sasson, [ ... ], Daniel Khananshvili

Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations

Stefano Piana, Kresten Lindorff-Larsen, [ ... ], David E. Shaw

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

Ji-Long Zhang, Qing-Chuan Zheng, Zheng-Qiang Li, Hong-Xing Zhang

Enumerating Pathways of Proton Abstraction Based on a Spatial and Electrostatic Analysis of Residues in the Catalytic Site

Sandeep Chakraborty

Prediction of Protein Domain with mRMR Feature Selection and Analysis

Bi-Qing Li, Le-Le Hu, [ ... ], Kuo-Chen Chou

Lipid Interaction and Membrane Perturbation of Human Islet Amyloid Polypeptide Monomer and Dimer by Molecular Dynamics Simulations

Yun Zhang, Yin Luo, [ ... ], Guanghong Wei

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