Advertisement

Browse Subject Areas

?

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

For more information about PLOS Subject Areas, click here.

Computational chemistry

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

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

Predicting Inactive Conformations of Protein Kinases Using Active Structures: Conformational Selection of Type-II Inhibitors

Min Xu, Lu Yu, [ ... ], Qiang Huang

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

Testing the Applicability of Nernst-Planck Theory in Ion Channels: Comparisons with Brownian Dynamics Simulations

Chen Song, Ben Corry

Recognition of 5-Hydroxymethylcytosine by the Uhrf1 SRA Domain

Carina Frauer, Thomas Hoffmann, [ ... ], Heinrich Leonhardt

Male Germ Cell Apoptosis and Epigenetic Histone Modification Induced by Tripterygium wilfordii Hook F

Ji Xiong, Hu Wang, [ ... ], Ji Wu

Interaction of β-Sheet Folds with a Gold Surface

Martin Hoefling, Susanna Monti, Stefano Corni, Kay Eberhard Gottschalk

Construction of Chimeric Dual-Chain Avidin by Tandem Fusion of the Related Avidins

Tiina A. Riihimäki, Sampo Kukkurainen, [ ... ], Vesa P. Hytönen

VX Hydrolysis by Human Serum Paraoxonase 1: A Comparison of Experimental and Computational Results

Matthew W. Peterson, Steven Z. Fairchild, [ ... ], Wenling E. Chang

Multiple pH Regime Molecular Dynamics Simulation for pK Calculations

Lennart Nilsson, Andrey Karshikoff

Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach

Martin Hoefling, Nicola Lima, [ ... ], Helmut Grubmüller

Modeling a New Water Channel That Allows SET9 to Dimethylate p53

Qifeng Bai, Yulin Shen, [ ... ], Jinbo Yang

Advertisement

Create a weekly email alert for: Computational chemistry

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