Result 1 to 12 of 12 total
Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the merz-kollman-singh charge distribution scheme. (English)
J. Comput. Chem. 30, No. 7, 1174-1178 (2009).
1
TRITON: a graphical tool for ligand-binding protein engineering. (English)
Bioinformatics 24, No. 17, 1955-1956 (2008).
2
Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method. (English)
J. Comput. Chem. 27, No. 3, 396-405 (2006).
3
Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. (English)
J. Comput. Chem. 24, No. 3, 368-378 (2003).
4
VADER: new software for exploring interconversions on potential energy surfaces (English)
Journal of Chemical Information and Computer Sciences 39, No. 4, 705-712 (1999).
5
A molecular modeling study of the catalytic mechanism of haloalkane dehalogenase. 2. Quantum chemical study of complete reaction mechanism (English)
Journal of Chemical Information and Computer Sciences 38, No. 4, 736-741 (1998).
6
A molecular modeling study of the catalytic mechanism of haloalkane dehalogenase: 1. Quantum chemical study of the first reaction step (English)
Journal of Chemical Information and Computer Sciences 37, No. 3, 562-568 (1997).
7
A multidimensional driver for quantum chemistry program MOPAC (English)
Computers & Chemistry 21, No. 1, 35-44 (1997).
8
Conformational analysis and flexibility of carbohydrates using the CICADA approach with MM3. (English)
J. Comput. Chem. 16, No. 3, 296-310 (1995).
9
D-CICADA : A software for confromational PES elucidation on network of workstations. (English)
J. Comput. Chem. 15, No. 9, 937-946 (1994).
10
MAPOS: a computer program for organic synthesis design based on synthon model of organic chemistry (English)
Journal of Chemical Information and Computer Sciences 31, No. 3, 380-386 (1991).
11
A metric for graphs. (English)
Čas. Pěstování Mat. 111, 431-433 (1986).
12
Result 1 to 12 of 12 total
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