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Molecular dynamics

Steered Molecular Dynamics Simulations Reveal the Likelier Dissociation Pathway of Imatinib from Its Targeting Kinases c-Kit and Abl

Li-Jun Yang, Jun Zou, [ ... ], Sheng-Yong Yang

Testing for physical validity in molecular simulations

Pascal T. Merz, Michael R. Shirts

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

Mechanisms of Loss of Functions of Human Angiogenin Variants Implicated in Amyotrophic Lateral Sclerosis

Aditya K. Padhi, Hirdesh Kumar, [ ... ], James Gomes

Molecular Basis of Ligand Dissociation in β-Adrenergic Receptors

Angel González, Tomas Perez-Acle, Leonardo Pardo, Xavier Deupi

Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation Study

Priya Antony, Ranjit Vijayan

Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors

Li Fang, Mingxian Geng, [ ... ], Jingsheng Liu

Structural and Functional Roles of Glycosylation in Fungal Laccase from Lentinus sp.

Manuel Maestre-Reyna, Wei-Chun Liu, [ ... ], Lie-Fen Shyur

Elucidation of the Binding Mechanism of Coumarin Derivatives with Human Serum Albumin

Archit Garg, Darla Mark Manidhar, [ ... ], Rajagopal Subramanyam

Computational Design of a pH Stable Enzyme: Understanding Molecular Mechanism of Penicillin Acylase's Adaptation to Alkaline Conditions

Dmitry Suplatov, Nikolay Panin, [ ... ], Vytas Švedas

The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations

Xiaotian Sun, Zhiwei Feng, [ ... ], Youyong Li

Lys169 of Human Glucokinase Is a Determinant for Glucose Phosphorylation: Implication for the Atomic Mechanism of Glucokinase Catalysis

Jian Zhang, Chenjing Li, [ ... ], Hualiang Jiang

Novel Inhibitor Design for Hemagglutinin against H1N1 Influenza Virus by Core Hopping Method

Xiao-Bo Li, Shu-Qing Wang, [ ... ], Kuo-Chen Chou

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