Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Molecular dynamics

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

published 16 Jun 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Threonine 89 Is an Important Residue of Profilin-1 That Is Phosphorylatable by Protein Kinase A

David Gau, William Veon, Xuemei Zeng, Nathan Yates, Sanjeev G. Shroff, David R. Koes, Partha Roy

published 26 May 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Exploring the Origin of Differential Binding Affinities of Human Tubulin Isotypes αβII, αβIII and αβIV for DAMA-Colchicine Using Homology Modelling, Molecular Docking and Molecular Dynamics Simulations

Bajarang Vasant Kumbhar, Anubhaw Borogaon, Dulal Panda, Ambarish Kunwar

published 26 May 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations

Kecheng Yang, Bartosz Różycki, Fengchao Cui, Ce Shi, Wenduo Chen, Yunqi Li

published 26 May 2016

Loading metrics information...

Metrics unavailable. Please check back later.

G-Protein/β-Arrestin-Linked Fluctuating Network of G-Protein-Coupled Receptors for Predicting Drug Efficacy and Bias Using Short-Term Molecular Dynamics Simulation

Osamu Ichikawa, Kazushi Fujimoto, Atsushi Yamada, Susumu Okazaki, Kazuto Yamazaki

published 17 May 2016

Loading metrics information...

Metrics unavailable. Please check back later.

CLUB-MARTINI: Selecting Favourable Interactions amongst Available Candidates, a Coarse-Grained Simulation Approach to Scoring Docking Decoys

Qingzhen Hou, Marc F. Lensink, Jaap Heringa, K. Anton Feenstra

published 11 May 2016

Loading metrics information...

Metrics unavailable. Please check back later.

A Comprehensive In Silico Analysis on the Structural and Functional Impact of SNPs in the Congenital Heart Defects Associated with NKX2-5 Gene—A Molecular Dynamic Simulation Approach

Firoz Abdul Samad, Bandar A. Suliman, Syed Hussain Basha, Thamilarasan Manivasagam, Musthafa Mohamed Essa

published 06 May 2016

Loading metrics information...

Metrics unavailable. Please check back later.

The Dynamics of the Human Leukocyte Antigen Head Domain Modulates Its Recognition by the T-Cell Receptor

Estefanía García-Guerrero, José Antonio Pérez-Simón, Luis Ignacio Sánchez-Abarca, Irene Díaz-Moreno, Miguel A. De la Rosa, Antonio Díaz-Quintana

published 28 Apr 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Molecular Self-Assembly Strategy for Generating Catalytic Hybrid Polypeptides

Yoshiaki Maeda, Justin Fang, Yasuhiro Ikezoe, Douglas H. Pike, Vikas Nanda, Hiroshi Matsui

published 26 Apr 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2

Pasquale Pisani, Fabiana Caporuscio, Luca Carlino, Giulio Rastelli

published 21 Apr 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

Carlos Navarro-Retamal, Carlos Gaete-Eastman, Raúl Herrera, Julio Caballero, Jans H. Alzate-Morales

published 14 Apr 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Covalent Bonding of Pyrrolobenzodiazepines (PBDs) to Terminal Guanine Residues within Duplex and Hairpin DNA Fragments

Julia Mantaj, Paul J. M. Jackson, Kersti Karu, Khondaker M. Rahman, David E. Thurston

published 07 Apr 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62

Shuichi Fukuyoshi, Masaharu Kometani, Yurie Watanabe, Masahiro Hiratsuka, Noriyuki Yamaotsu, Shuichi Hirono, Noriyoshi Manabe, Ohgi Takahashi, Akifumi Oda

published 05 Apr 2016

Loading metrics information...

Metrics unavailable. Please check back later.

Advertisement

Create a weekly email alert for: Molecular dynamics

You can change these options by clicking profile then "Alerts and Notifications"