Journal of Computational Chemistry

Software News and Updates

2012	2011	2010	2009
2008	2007	2006	2005
2004	2003	2002	2001

2013

• Wouter Boomsma, Jes Frellsen, Tim Harder, Sandro Bottaro, Kristoffer E. Johansson, Pengfei Tian, Kasper Stovgaard, Christian Andreetta, Simon Olsson, Jan B. Valentin, Lubomir D. Antonov, Anders S. Christensen, Mikael Borg, Jan H. Jensen, Kresten Lindorff-Larsen, Jesper Ferkinghoff-Borg and Thomas Hamelryck
  PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure
  J. Comput. Chem. 2013, DOI: 10.1002/jcc.23292.

• ---

• Peter Schwerdtfeger, Lukas Wirz and James Avery
  Program fullerene—a software package for constructing and analyzing structures of regular fullerenes
  J. Comput. Chem. 2013, 17, 1508-1526.
  DOI: 10.1002/jcc.23278.

• ---

• Eric D. Glendening, Clark R. Landis and Frank Weinhold
  NBO 6.0: Natural bond orbital analysis program
  J. Comput. Chem. 2013, 16, 1429-1437.
  DOI: 10.1002/jcc.23266.

• ---

• Mark P. Waller, Thomas Dresselhaus and Jack Yang
  JACOB: An enterprise framework for computational chemistry
  J. Comput. Chem. 2013, 16, 1420-1428.
  DOI: 10.1002/jcc.23272.

• ---

• Nicholas F. Chilton, Russell P. Anderson, Lincoln D. Turner, Alessandro Soncini and Keith S. Murray
  PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes
  J. Comput. Chem. 2013, 34, 13, 1164-1175.
  DOI: 10.1002/jcc.23234

• ---

• Torsten Kerber, Rachel Nathaniel Kerber, Xavier Rozanska, Philippe Sautet and Paul Fleurat-Lessard
  QMX: A versatile environment for hybrid calculations applied to the grafting of Al₂Cl₃Me₃ on a silica surface
  J. Comput. Chem. 2013, 34, 13, 1155-1163.
  DOI: 10.1002/jcc.23225

• ---

• Kunal Roy, Pratim Chakraborty, Indrani Mitra, Probir Kumar Ojha, Supratik Kar and Rudra Narayan Das
  Some case studies on application of "r_m²" metrics for judging quality of quantitative structure–activity relationship predictions: Emphasis on scaling of response data
  J. Comput. Chem. 2013, 34, 12, 1071-1082.
  DOI: 10.1002/jcc.23231

• ---

• Dong-Jun Yu, Jun Hu, Yan Huang, Hong-Bin Shen, Yong Qi, Zhen-Min Tang and Jing-Yu Yang
  TargetATPsite: A template-free method for ATP-binding sites prediction with residue evolution image sparse representation and classifier ensemble
  J. Comput. Chem. 2013, 34, 11, 974-985.
  DOI: 10.1002/jcc.23219

• ---

• Nadine Homeyer and Holger Gohlke
  FEW: A workflow tool for free energy calculations of ligand binding
  J. Comput. Chem. 2013, 34, 11, 965-973.
  DOI: 10.1002/jcc.23218

• ---

• Yuye He, Chin Yee Liew, Nitin Sharma, Sze Kwang Woo, Yi Ting Chau and Chun Wei Yap
  PaDEL-DDPredictor: Open-source software for PD-PK-T prediction
  J. Comput. Chem. 2013, 34, 7, 604-610.
  DOI: 10.1002/jcc.23173

• ---

• David D. Jenkins, Jason B. Harris, Elizabeth E. Howell, Robert J. Hinde and Jerome Baudry
  STAAR: Statistical analysis of aromatic rings
  J. Comput. Chem. 2013, 34, 6, 518-522.
  DOI: 10.1002/jcc.23164

• ---

• Xuchang Ouyang, Shuo Zhou, Chinh Tran To Su, Zemei Ge, Runtao Li and Chee Keong Kwoh
  CovalentDock: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints
  J. Comput. Chem. 2013, 34, 4, 326-336.
  DOI: 10.1002/jcc.23136

• ---

• Alexander V. Popov, Yury N. Vorobjev and Dmitry O. Zharkov
  MDTRA: A molecular dynamics trajectory analyzer with a graphical user interface
  J. Comput. Chem. 2013, 34, 4, 319-325.
  DOI: 10.1002/jcc.23135

• ---