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Molecular dynamics

Stability Mechanisms of a Thermophilic Laccase Probed by Molecular Dynamics

Niels J. Christensen, Kasper P. Kepp

Comparative Analysis of Species-Specific Ligand Recognition in Toll-Like Receptor 8 Signaling: A Hypothesis

Rajiv Gandhi Govindaraj, Balachandran Manavalan, Shaherin Basith, Sangdun Choi

Role of Active Site Rigidity in Activity: MD Simulation and Fluorescence Study on a Lipase Mutant

Md. Zahid Kamal, Tabrez Anwar Shamim Mohammad, G. Krishnamoorthy, Nalam Madhusudhana Rao

Insights from Modeling the 3D Structure of New Delhi Metallo-β-Lactamse and Its Binding Interactions with Antibiotic Drugs

Jing-Fang Wang, Kuo-Chen Chou

New Binding Site Conformations of the Dengue Virus NS3 Protease Accessed by Molecular Dynamics Simulation

Hugo de Almeida, Izabela M. D. Bastos, [ ... ], Jaime M. Santana

In Silico Investigation of Potential Src Kinase Ligands from Traditional Chinese Medicine

Weng Ieong Tou, Calvin Yu-Chian Chen

Atomistic Study of Lipid Membranes Containing Chloroform: Looking for a Lipid-Mediated Mechanism of Anesthesia

Ramon Reigada

Strength of Hydrogen Bond Network Takes Crucial Roles in the Dissociation Process of Inhibitors from the HIV-1 Protease Binding Pocket

Dechang Li, Baohua Ji, Keh-Chih Hwang, Yonggang Huang

Computational Screening and Molecular Dynamic Simulation of Breast Cancer Associated Deleterious Non-Synonymous Single Nucleotide Polymorphisms in TP53 Gene

Kumaraswamy Naidu Chitrala, Suneetha Yeguvapalli

Molecular Dynamics Simulation of Ligand Dissociation from Liver Fatty Acid Binding Protein

Dong Long, Yuguang Mu, Daiwen Yang

Organization of Lipids in the Tear Film: A Molecular-Level View

Alicja Wizert, D. Robert Iskander, Lukasz Cwiklik

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

Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA

Fabiano Corsetti

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