Search Result "moleculardynamics simulations."

Functional Dynamics of Proteins Elucidated by Statistical Analysis of Simulation Data

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 443-451
Author(s): Burak Alakent,Zeynep Kurkcuoglu,Pemra Doruker

Research Article

Extracting Atomic Contributions to Binding Free Energy Using MolecularDynamics Simulations with Mixed Solvents (MDmix)

Journal: Current Drug Discovery Technologies
Volume: 19 Issue: 2 Year: 2022 Page: 62-68
Author(s): Peter Schmidtke,Elena Cubero,Xavier Barril

Recent Advances in Protein−Ligand Interactions: Molecular Dynamics Simulations and Binding Free Energy

Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 4 Year: 2013 Page: 518-531
Author(s): Kshatresh Dutta Dubey,Rakesh Kumar Tiwari,Rajendra Prasad Ojha

Atomistic Simulations of Ultrashort Pulsed Laser Ablation of Polycrystalline Diamond

Journal: Current Nanoscience
Volume: 9 Issue: 6 Year: 2013 Page: 804-811
Author(s): Z. Q. Li,J. Wang,T. Sun

Computer Simulations of Biomolecules in Non-Aqueous and Semi-Aqueous Solvent Conditions

Ebook: Advances in Protein and Peptide Sciences
Volume: 1 Year: 2013
Author(s): Danilo Roccatano
Doi: 10.2174/9781608054879113010012

The Fundamentals of Molecular Simulations

Ebook: A Journey Through Water: A Scientific Exploration of The Most Anomalous Liquid on Earth
Volume: 1 Year: 2017
Author(s): Jestin Baby Mandumpal
Doi: 10.2174/9781681084237117010006

General Research Article

Structure-based Virtual Screening, Molecular Docking, MolecularDynamics Simulation, and Metabolic Reactivity Studies ofQuinazoline Derivatives for their Anti-EGFR Activity AgainstTumor Angiogenesis

Journal: Current Medicinal Chemistry
Volume: 31 Issue: 5 Year: 2024 Page: 595-619
Author(s): Altaf Ahmad Shah,Manoj Kumar Yadav,Mohammad Amjad Kamal

Research Article

Fluoropropanoic Acid Compound Revealed as Novel Macrophage MigrationInhibitory Factor (MIF) Inhibitor through Virtual Screening and MolecularDynamics (MD) Simulation

Journal: Letters in Drug Design & Discovery
Volume: 21 Issue: 2 Year: 2024 Page: 236-253
Author(s): Rafeed Rahman Turjya,Md. Abdullah-Al-Kamran Khan,Abul Bashar Mir Md. Khademul Islam

Review Article

Critical Role of Computer Simulations in Drug Discovery and Development

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 21 Year: 2017 Page: 2422-2432
Author(s): Prachi Srivastava,Anshul Tiwari

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