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

Induction of axial chirality in divanillin by interaction with bovine serum albumin

Diego Venturini, Aguinaldo Robinson de Souza, Ignez Caracelli, Nelson Henrique Morgon, Luiz Carlos da Silva-Filho, Valdecir Farias Ximenes

published 02 Jun 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Molecular dynamics analysis of the aggregation propensity of polyglutamine segments

Jingran Wen, Daniel R. Scoles, Julio C. Facelli

published 25 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Covalent dye attachment influences the dynamics and conformational properties of flexible peptides

Manuel P. Luitz, Anders Barth, Alvaro H. Crevenna, Rainer Bomblies, Don C. Lamb, Martin Zacharias

published 23 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Fast exploration of an optimal path on the multidimensional free energy surface

Changjun Chen

published 18 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors

Ornella Di Pietro, Jordi Juárez-Jiménez, Diego Muñoz-Torrero, Charles A. Laughton, F. Javier Luque

published 15 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

SAS profile correlations reveal SAS hierarchical nature and information content

Yannick G. Spill, Michael Nilges

published 11 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Water permeation through the internal water pathway in activated GPCR rhodopsin

Katsufumi Tomobe, Eiji Yamamoto, Kholmirzo Kholmurodov, Kenji Yasuoka

published 11 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

A Sequence in the loop domain of hepatitis C virus E2 protein identified in silico as crucial for the selective binding to human CD81

Chun-Chun Chang, Hao-Jen Hsu, Jui-Hung Yen, Shih-Yen Lo, Je-Wen Liou

published 08 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

A prion-like mechanism for the propagated misfolding of SOD1 from in silico modeling of solvated near-native conformers

Eamonn F. Healy

published 04 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay

Tobias Kroeger, Benedikt Frieg, Tao Zhang, Finn K. Hansen, Andreas Marmann, Peter Proksch, Luitgard Nagel-Steger, Georg Groth, Sander H. J. Smits, Holger Gohlke

published 04 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Computational study of aggregation mechanism in human lysozyme[D67H]

Dharmeshkumar Patel, Serdar Kuyucak

published 03 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Tyrosinase inhibitory activity, molecular docking studies and antioxidant potential of chemotypes of Lippia origanoides (Verbenaceae) essential oils

Alessandra P. da Silva, Natália de F. Silva, Eloísa Helena A. Andrade, Tais Gratieri, William N. Setzer, José Guilherme S. Maia, Joyce Kelly R. da Silva

published 01 May 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Idiosyncratic recognition of UUG/UUA codons by modified nucleoside 5-taurinomethyluridine, τm⁵U present at ‘wobble’ position in anticodon loop of tRNA^Leu: A molecular modeling approach

Asmita S. Kamble, Prayagraj M. Fandilolu, Susmit B. Sambhare, Kailas D. Sonawane

published 28 Apr 2017

Loading metrics information...

Metrics unavailable. Please check back later.

Advertisement

Create a weekly email alert for: Computational chemistry

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