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Computational chemistry

Pulling MscL open via N-terminal and TM1 helices: A computational study towards engineering an MscL nanovalve

Adam D. Martinac, Navid Bavi, Omid Bavi, Boris Martinac

Elastic network model of learned maintained contacts to predict protein motion

Ines Putz, Oliver Brock

Molecular cloning and characterization of pirarucu (Arapaima gigas) follicle-stimulating hormone and luteinizing hormone β-subunit cDNAs

Thais Sevilhano, Roberto Feitosa de Carvalho, [ ... ], Paolo Bartolini

Data-driven coarse graining of large biomolecular structures

Yi-Ling Chen, Michael Habeck

Evaluation of peptide designing strategy against subunit reassociation in mucin 1: A steered molecular dynamics approach

J. Lesitha Jeeva Kumari, R. Jesu Jaya Sudan, C. Sudandiradoss

Exploring the potential of a structural alphabet-based tool for mining multiple target conformations and target flexibility insight

Leslie Regad, Jean-Baptiste Chéron, [ ... ], Anne-Claude Camproux

Computational and experimental analysis of short peptide motifs for enzyme inhibition

Jinglin Fu, Luca Larini, [ ... ], Ting Zhang

QM/MM simulations provide insight into the mechanism of bioluminescence triggering in ctenophore photoproteins

Maryam Molakarimi, Ammar Mohseni, [ ... ], Reza H. Sajedi

Computational investigation of conformational variability and allostery in cathepsin K and other related peptidases

Marko Novinec

Dynamics and asymmetry in the dimer of the norovirus major capsid protein

Thibault Tubiana, Yves Boulard, Stéphane Bressanelli

Understanding Russell’s viper venom factor V activator’s substrate specificity by surface plasmon resonance and in-silico studies

Pradeep K. Yadav, Christian B. Antonyraj, Syed Ibrahim Basheer Ahamed, Sistla Srinivas

Exploring the binding pathways of the 14-3-3ζ protein: Structural and free-energy profiles revealed by Hamiltonian replica exchange molecular dynamics with distancefield distance restraints

Gabor Nagy, Chris Oostenbrink, Jozef Hritz

Structural and dynamical insight into thermally induced functional inactivation of firefly luciferase

Fatemeh S. Jazayeri, Mehriar Amininasab, Saman Hosseinkhani

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