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

Highly Sensitive Detection of Melamine Using a One-Step Sample Treatment Combined with a Portable Ag Nanostructure Array SERS Sensor

Jie Cheng, Xiao-Ou Su, [ ... ], Yiping Zhao

Molecular Self-Assembly Strategy for Generating Catalytic Hybrid Polypeptides

Yoshiaki Maeda, Justin Fang, [ ... ], Hiroshi Matsui

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

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, [ ... ], Jans H. Alzate-Morales

TiO₂Band Restructuring by B and P Dopants

Lei Li, Fanling Meng, [ ... ], Weitao Zheng

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

Julia Mantaj, Paul J. M. Jackson, [ ... ], David E. Thurston

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, [ ... ], Akifumi Oda

CASP11 – An Evaluation of a Modular BCL::Fold-Based Protein Structure Prediction Pipeline

Axel W. Fischer, Sten Heinze, [ ... ], Jens Meiler

Determinants of Cofactor Specificity for the Glucose-6-Phosphate Dehydrogenase from Escherichia coli: Simulation, Kinetics and Evolutionary Studies

Matias Fuentealba, Rodrigo Muñoz, [ ... ], Ricardo Cabrera

On the Applicability of Elastic Network Models for the Study of RNA CUG Trinucleotide Repeat Overexpansion

Àlex L. González, Jordi Teixidó, José I. Borrell, Roger Estrada-Tejedor

The Hinge Region Strengthens the Nonspecific Interaction between Lac-Repressor and DNA: A Computer Simulation Study

Lili Sun, Marcin Tabaka, [ ... ], Robert Holyst

GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential

Wenduo Chen, Youliang Zhu, [ ... ], Yunqi Li

Structural Characterization of the Loop at the Alpha-Subunit C-Terminus of the Mixed Lineage Leukemia Protein Activating Protease Taspase1

Johannes van den Boom, Franziska Trusch, [ ... ], Peter Bayer

Advertisement

Create a weekly email alert for: Computational chemistry

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