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Molecular dynamics

Structure and Behavior of Human α-Thrombin upon Ligand Recognition: Thermodynamic and Molecular Dynamics Studies

Vivian de Almeira Silva, Maria Thereza Cargnelutti, [ ... ], Luis Mauricio T. R. Lima

Modulation of Catalytic Activity in Multi-Domain Protein Tyrosine Phosphatases

Lalima L. Madan, S. Veeranna, [ ... ], B. Gopal

A Comparative Molecular Dynamics Study of Methylation State Specificity of JMJD2A

Ozlem Ulucan, Ozlem Keskin, Burak Erman, Attila Gursoy

An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

Pablo Echenique, Claudio N. Cavasotto, [ ... ], J.L. Alonso

Molecular Dynamics of Mesophilic-Like Mutants of a Cold-Adapted Enzyme: Insights into Distal Effects Induced by the Mutations

Elena Papaleo, Marco Pasi, Matteo Tiberti, Luca De Gioia

Molecular Basis of Ligand Dissociation in β-Adrenergic Receptors

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

Computational Study of the Human Dystrophin Repeats: Interaction Properties and Molecular Dynamics

Baptiste Legrand, Emmanuel Giudice, [ ... ], Elisabeth Le Rumeur

Effects of Clinically Relevant MPL Mutations in the Transmembrane Domain Revealed at the Atomic Level through Computational Modeling

Tai-Sung Lee, Hagop Kantarjian, [ ... ], Maher Albitar

Molecular Dynamics Analysis Reveals Structural Insights into Mechanism of Nicotine N-Demethylation Catalyzed by Tobacco Cytochrome P450 Mono-Oxygenase

Shan Wang, Shuo Yang, [ ... ], Dongyun Hao

Flanking Bases Influence the Nature of DNA Distortion by Platinum 1,2-Intrastrand (GG) Cross-Links

Debadeep Bhattacharyya, Srinivas Ramachandran, [ ... ], Stephen G. Chaney

CAR Modulates E-Cadherin Dynamics in the Presence of Adenovirus Type 5

Fawziyah Hussain, Penny E. Morton, [ ... ], George Santis

Computational Reverse-Engineering of a Spider-Venom Derived Peptide Active Against Plasmodium falciparum SUB1

Giacomo Bastianelli, Anthony Bouillon, [ ... ], Michael Nilges

Visualization of Early Events in Acetic Acid Denaturation of HIV-1 Protease: A Molecular Dynamics Study

Aditi Narendra Borkar, Manoj Kumar Rout, Ramakrishna V. Hosur

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