Search Result "Weighted histogram analysis method (WHAM)"

Recent Applications of Replica-Exchange Molecular Dynamics Simulations of Biomolecules

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 401-412
Author(s): Yuji Sugita,Naoyuki Miyashita,Pai-Chi Li,Takao Yoda,Yuko Okamoto

Multiscale Modeling of Functionalized Nanocarriers in Targeted Drug Delivery

Journal: Current Nanoscience
Volume: 7 Issue: 5 Year: 2011 Page: 727-735
Author(s): Jin Liu, Ryan Bradley, David M. Eckmann, Portonovo S. Ayyaswamy, Ravi Radhakrishnan

Current State-of-the-art for Quantum Mechanics-based Methods in Drug Design

Ebook: New Developments in Medicinal Chemistry
Volume: 1 Year: 2010
Author(s): Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Doi: 10.2174/978160805127411001010001

Review Article

Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 23 Year: 2017 Page: 2617-2625
Author(s): Gerard Martínez-Rosell,Toni Giorgino,Matt J. Harvey,Gianni de Fabritiis

Post Processing of Protein-Compound Docking for Fragment-Based Drug Discovery (FBDD): In-Silico Structure-Based Drug Screening and Ligand-Binding Pose Prediction

Journal: Current Topics in Medicinal Chemistry
Volume: 10 Issue: 6 Year: 2010 Page: 680-694
Author(s): Yoshifumi Fukunishi

Generalized-Ensemble Algorithms for Protein Folding and Unfolding

Journal: Current Physical Chemistry
Volume: 2 Issue: 1 Year: 2012 Page: 92-106
Author(s): Yuko Okamoto

Research Article

Structural Characterization of Amyloid β17-42 Dimer by Potential of Mean Force Analysis: Insights from Molecular Dynamics Simulations

Journal: Protein & Peptide Letters
Volume: 24 Issue: 7 Year: 2017 Page: 650-660
Author(s): Mary Dutta,Rajkalyan Chutia,Venkata Satish Kumar Mattaparthi

Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug Discovery

Ebook: Frontiers in Computational Chemistry
Volume: 6 Year: 2022
Author(s):
Doi: 10.2174/9789815036848122060004

The Conformational Free Energy of Carbohydrates

Journal: Mini-Reviews in Organic Chemistry
Volume: 8 Issue: 3 Year: 2011 Page: 256-262
Author(s): Michelle M. Kuttel

The Role of Patterned Hydrophilic Domains in Nanoparticle-Membrane Interactions

Journal: Current Nanoscience
Volume: 7 Issue: 5 Year: 2011 Page: 690-698
Author(s): Paraskevi Gkeka, Panagiotis Angelikopoulos

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