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Online presentations: Intro to qualitative MO theory and Computational Organometallic Chemistry - http://molecularmodelingbasics...
Computational Chemistry Highlights: August issue - http://molecularmodelingbasics...
The Polarity and Solvation option in MolCalc - http://molecularmodelingbasics...
Protein structure determination and refinement using QM-derived chemical shifts: my talk at the ISTCP8 - http://proteinsandwavefunction...
Review of Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics - http://proteinsandwavefunction...
The end of a saga: "In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB" accepted in PeerJ - http://proteinsandwavefunction...
Computational Chemistry Highlights: July issue - http://molecularmodelingbasics...
Martin's latest paper is 'Featured Article' on PeerJ - http://proteinsandwavefunction...
Martin's latest paper is 'Featured Article' on PeerJ
Commercial reuse of published scientific papers: It's all about reuse - http://proteinsandwavefunction...
A python program for reading coordinates and gradients from a GAMESS output file - http://molecularmodelingbasics...
Excellent advice on teaching from Carl Wieman - http://proteinsandwavefunction...
Illustrating energy minimization: a simple python program - http://molecularmodelingbasics...
It should be "illegal" to write this proposal review - http://proteinsandwavefunction...
Computational Chemistry Highlights: June issue - http://molecularmodelingbasics...
The 2013 Bjerrum-Brønsted-Lang Lecture: quantum biochemistry and the rise of semiempirical methods and automation in quantum chemistry - http://molecularmodelingbasics...
Illustrating EFMO fragmentation with Jmol - http://molecularmodelingbasics...
Illustrating EFMO fragmentation with Jmol
manuscript review: A computational method for the systematic screening of reaction barriers in enzymes: Searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate - http://proteinsandwavefunction...
Molecular Modeling Basics Reviewed on Amazon - http://molecularmodelingbasics...
PLoS ONE rejects, we appeal ... and loose - http://proteinsandwavefunction...
Computational Chemistry Highlights: May issue - http://molecularmodelingbasics...
The 2013 Bjerrum-Brønsted-Lang Lecture - http://proteinsandwavefunction...
The 2013 Bjerrum-Brønsted-Lang Lecture
New manuscript: Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics - http://proteinsandwavefunction...
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