Volume 29, Issue 1

Search all Journal of Computer-Aided Molecular Design articles

January 2015

Including Article of the Special Series: Statistics in Molecular Modeling

Issue Editor:

Anthony Nicholls

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10 articles in this issue

Fitting and handling dose response data
Gareth Jones
Special Series: Statistics in Molecular Modeling 01 July 2014 Pages: 1 - 11
Binding energy calculations for hevein–carbohydrate interactions using expanded ensemble molecular dynamics simulations
Chaitanya A. K. Koppisetty
Martin Frank
Per-Georg Nyholm
OriginalPaper 29 November 2014 Pages: 13 - 21
Intermediate states in the binding process of folic acid to folate receptor α: insights by molecular dynamics and metadynamics
Stefano Della-Longa
Alessandro Arcovito
OriginalPaper 17 October 2014 Pages: 23 - 35
Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition
Cristian Celis-Barros
Leslie Saavedra-Rivas
Gerald Zapata-Torres
OriginalPaper 22 October 2014 Pages: 37 - 46
Computational study of elements of stability of a four-helix bundle protein biosurfactant
Andrea Schaller
Natalie K. Connors
Anton P. J. Middelberg
OriginalPaper 17 October 2014 Pages: 47 - 58
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands
Ádám A. Kelemen
György G. Ferenczy
György M. Keserű
OriginalPaper 19 October 2014 Pages: 59 - 66
Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands
Ádám A. Kelemen
György G. Ferenczy
György M. Keserű
Erratum 14 November 2014 Pages: 67 - 67
Insight into the modified Ibalizumab–human CD4 receptor interactions: using a computational binding free energy approach
Yeng-Tseng Wang
Lea-Yea Chuang
OriginalPaper 24 October 2014 Pages: 69 - 78
In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors
Steffen Lindert
Lorillee Tallorin
J. Andrew McCammon
OriginalPaper 25 October 2014 Pages: 79 - 87
Identification of ligand efficient, fragment-like hits from an HTS library: structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase A selectivity
Sailu Sarvagalla
Vivek Kumar Singh
Mohane Selvaraj Coumar
OriginalPaper 26 October 2014 Pages: 89 - 100

Volume 29, Issue 1

Fitting and handling dose response data

Binding energy calculations for hevein–carbohydrate interactions using expanded ensemble molecular dynamics simulations

Intermediate states in the binding process of folic acid to folate receptor α: insights by molecular dynamics and metadynamics

Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition

Computational study of elements of stability of a four-helix bundle protein biosurfactant

A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands

Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands

Insight into the modified Ibalizumab–human CD4 receptor interactions: using a computational binding free energy approach

In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors

Identification of ligand efficient, fragment-like hits from an HTS library: structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase A selectivity

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