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Biochemical simulations

A Computational Framework for the Automated Construction of Glycosylation Reaction Networks

Gang Liu, Sriram Neelamegham

Ensemble Generation and the Influence of Protein Flexibility on Geometric Tunnel Prediction in Cytochrome P450 Enzymes

Laura J. Kingsley, Markus A. Lill

Active-State Model of a Dopamine D₂ Receptor - Gα_i Complex Stabilized by Aripiprazole-Type Partial Agonists

Ralf C. Kling, Nuska Tschammer, [ ... ], Peter Gmeiner

Achieving Peptide Binding Specificity and Promiscuity by Loops: Case of the Forkhead-Associated Domain

Yu-ming M. Huang, Chia-en A. Chang

Back to BaySICS: A User-Friendly Program for Bayesian Statistical Inference from Coalescent Simulations

Edson Sandoval-Castellanos, Eleftheria Palkopoulou, Love Dalén

Investigating the Dynamic Aspects of Drug-Protein Recognition through a Combination of MD and NMR Analyses: Implications for the Development of Protein-Protein Interaction Inhibitors

Massimiliano Meli, Katiuscia Pagano, Laura Ragona, Giorgio Colombo

Transmembrane Recognition of the Semaphorin Co-Receptors Neuropilin 1 and Plexin A1: Coarse-Grained Simulations

Samia Aci-Sèche, Paul Sawma, [ ... ], Norbert Garnier

Structure-Based Computational Study of Two Disease Resistance Gene Homologues (Hm1 and Hm2) in Maize (Zea mays L.) with Implications in Plant-Pathogen Interactions

Budheswar Dehury, Mahesh Chandra Patra, [ ... ], Madhumita Barooah

Evaluation of Unrestrained Replica-Exchange Simulations Using Dynamic Walkers in Temperature Space for Protein Structure Refinement

Mark A. Olson, Michael S. Lee

Molecular Dynamics Simulation Study of Conformational Changes of Transcription Factor TFIIS during RNA Polymerase II Transcriptional Arrest and Reactivation

Changsun Eun, Juan Manuel Ortiz-Sánchez, [ ... ], J. Andrew McCammon

The Mechanism of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B

Shuai Li, Jingmiao Zhang, [ ... ], Jian Zhang

The C-Terminal Random Coil Region Tunes the Ca²⁺-Binding Affinity of S100A4 through Conformational Activation

Annette Duelli, Bence Kiss, [ ... ], Gergely Katona

Differential Effects of CSF-1R D802V and KIT D816V Homologous Mutations on Receptor Tertiary Structure and Allosteric Communication

Priscila Da Silva Figueiredo Celestino Gomes, Nicolas Panel, [ ... ], Luba Tchertanov

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