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Computational chemistry

Molecular Dynamics Driven Design of pH-Stabilized Mutants of MNEI, a Sweet Protein

Serena Leone, Delia Picone

Identification of a 3^rd Na⁺ Binding Site of the Glycine Transporter, GlyT2

Nandhitha Subramanian, Amanda J. Scopelitti, [ ... ], Robert J. Vandenberg

Redesigning Aldolase Stereoselectivity by Homologous Grafting

Carolin Bisterfeld, Thomas Classen, [ ... ], Jörg Pietruszka

Cloning and Expression of β-Defensin from Soiny Mullet (Liza haematocheila), with Insights of its Antibacterial Mechanism

Zhitao Qi, Wei Xu, [ ... ], Rong Shao

Examining the Conservation of Kinks in Alpha Helices

Eleanor C. Law, Henry R. Wilman, [ ... ], Charlotte M. Deane

Molecular Dynamics Simulations and Structural Analysis to Decipher Functional Impact of a Twenty Residue Insert in the Ternary Complex of Mus musculus TdT Isoform

Eshita Mutt, Ramanathan Sowdhamini

Threonine 89 Is an Important Residue of Profilin-1 That Is Phosphorylatable by Protein Kinase A

David Gau, William Veon, [ ... ], Partha Roy

Exploring the Origin of Differential Binding Affinities of Human Tubulin Isotypes αβII, αβIII and αβIV for DAMA-Colchicine Using Homology Modelling, Molecular Docking and Molecular Dynamics Simulations

Bajarang Vasant Kumbhar, Anubhaw Borogaon, Dulal Panda, Ambarish Kunwar

Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations

Kecheng Yang, Bartosz Różycki, [ ... ], Yunqi Li

G-Protein/β-Arrestin-Linked Fluctuating Network of G-Protein-Coupled Receptors for Predicting Drug Efficacy and Bias Using Short-Term Molecular Dynamics Simulation

Osamu Ichikawa, Kazushi Fujimoto, [ ... ], Kazuto Yamazaki

CLUB-MARTINI: Selecting Favourable Interactions amongst Available Candidates, a Coarse-Grained Simulation Approach to Scoring Docking Decoys

Qingzhen Hou, Marc F. Lensink, Jaap Heringa, K. Anton Feenstra

A Comprehensive In Silico Analysis on the Structural and Functional Impact of SNPs in the Congenital Heart Defects Associated with NKX2-5 Gene—A Molecular Dynamic Simulation Approach

Firoz Abdul Samad, Bandar A. Suliman, [ ... ], Musthafa Mohamed Essa

The Dynamics of the Human Leukocyte Antigen Head Domain Modulates Its Recognition by the T-Cell Receptor

Estefanía García-Guerrero, José Antonio Pérez-Simón, [ ... ], Antonio Díaz-Quintana

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