2009 |
12 | EE | Zuzana Jirousková,
Radka Svobodová Vareková,
Jakub Vanek,
Jaroslav Koca:
Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.
Journal of Computational Chemistry 30(7): 1174-1178 (2009) |
2008 |
11 | EE | Martin Prokop,
Jan Adam,
Zdenek Kríz,
Michaela Wimmerová,
Jaroslav Koca:
TRITON: a graphical tool for ligand-binding protein engineering.
Bioinformatics 24(17): 1955-1956 (2008) |
2006 |
10 | EE | Radka Svobodová Vareková,
Jaroslav Koca:
Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method.
Journal of Computational Chemistry 27(3): 396-405 (2006) |
2003 |
9 | EE | Jaroslav Koca,
Chang-Guo Zhan,
Robert C. Rittenhouse,
Rick L. Ornstein:
Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics.
Journal of Computational Chemistry 24(3): 368-378 (2003) |
2000 |
8 | | Martin Prokop,
Jirí Damborský,
Jaroslav Koca:
TRITON: in silico construction of protein mutants and prediction of their activities.
Bioinformatics 16(9): 845-846 (2000) |
1999 |
7 | EE | Martin Cernohorský,
Sofiane Kettou,
Jaroslav Koca:
VADER: New Software for Exploring Interconversions on Potential Energy Surfaces.
Journal of Chemical Information and Computer Sciences 39(4): 705-712 (1999) |
1998 |
6 | EE | Michal Kutý,
Jirí Damborský,
Martin Prokop,
Jaroslav Koca:
A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. 2. Quantum Chemical Study of Complete Reaction Mechanism.
Journal of Chemical Information and Computer Sciences 38(4): 736-741 (1998) |
1997 |
5 | EE | Martin Cernohorský,
Michal Kutý,
Jaroslav Koca:
A Multidimensional Driver for Quantum Chemistry Program MOPAC.
Computers & Chemistry 21(1): 35-44 (1997) |
4 | EE | Jirí Damborský,
Michal Kutý,
Miroslav Nemec,
Jaroslav Koca:
A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step.
Journal of Chemical Information and Computer Sciences 37(3): 562-568 (1997) |
1995 |
3 | | Jaroslav Koca,
Serge Pérez,
Anne Imberty:
Conformational Analysis and Flexibility of Carbohydrates Using the CICADA Approach with MM3.
Journal of Computational Chemistry 16(3): 296-310 (1995) |
1994 |
2 | | Ludek Matyska,
Jaroslav Koca:
D-CICADA : A Software for Confromational PES Elucidation on Network of Workstations.
Journal of Computational Chemistry 15(9): 937-946 (1994) |
1991 |
1 | EE | Ludek Matyska,
Jaroslav Koca:
MAPOS: a computer program for organic synthesis design based on synthon model of organic chemistry.
Journal of Chemical Information and Computer Sciences 31(3): 380-386 (1991) |