73. Schlegel Group
Computational chemistry.
http://chem.wayne.edu/schlegel/
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Rating: [0.00] Votes: [0] Hits: [152] | May 7, 2006 |
74. The Molecular Monte Carlo Home Page
Directory of resources for stochastic simulations of systems at the atomic and molecular level. Conferences, tutorials, publications, and software.
http://www.cooper.edu/engineering/chemechem/monte.html
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Rating: [0.00] Votes: [0] Hits: [152] | May 7, 2006 |
75. Molecular Dynamics
Focuses on parallel molecular dynamics: algorithms, benchmark timings, codes and simulation results. Includes several article references.
http://www.cs.sandia.gov/~sjplimp/md.html
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Rating: [0.00] Votes: [0] Hits: [149] | May 7, 2006 |
76. Doubly Nudged Elastic Band Method
A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
http://www-wales.ch.cam.ac.uk/~sat39/DNEBtests/
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Rating: [0.00] Votes: [0] Hits: [148] | May 7, 2006 |
77. Cambridge Cluster Database
Low-energy configurations for atomic and molecular clusters bound by various potential energy functions. Images and Cartesian coordinates are supplied.
http://www-wales.ch.cam.ac.uk/CCD.html
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78. Elber, Ron
Theoretical studies of biomolecular structure and dynamics (Hebrew University Jerusalem).
http://www.fh.huji.ac.il/members/Elber/
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79. Allinger, Norman
Molecular mechanics, particularly the MM2, MM3, and MM4 force fields. (University of Georgia)
http://europa.chem.uga.edu/
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Rating: [0.00] Votes: [0] Hits: [144] | May 7, 2006 |
80. Breneman, Curt M.
Automated design and discovery of novel pharmaceuticals using semi-supervised learning in large molecular databases. Ab initio methods, data mining, and QSAR. (Rensselaer Polytechnic Institute)
http://www.rpi.edu/dept/chem/faculty/breneman/breneman.html
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Rating: [0.00] Votes: [0] Hits: [144] | May 7, 2006 |
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