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Publication search results
found 187 matches
- 2006
- Flavia P. Agostini, Diogo De O. Soares-Pinto, Marcelo A. Moret, Carla Osthoff, Pedro Geraldo Pascutti:
Generalized simulated annealing applied to protein folding studies. J. Comput. Chem. 27(11): 1142-1155 (2006) - Diego R. Alcoba, Luis Lain, Alícia Torre, Roberto C. Bochicchio:
An orbital localization criterion based on the theory of fuzzy atoms. J. Comput. Chem. 27(5): 596-608 (2006) - Alexey Aleksandrov, Thomas Simonson:
The tetracycline: Mg2+ complex: A molecular mechanics force field. J. Comput. Chem. 27(13): 1517-1533 (2006) - Benjamin D. Allen, Stephen L. Mayo:
Dramatic performance enhancements for the FASTER optimization algorithm. J. Comput. Chem. 27(10): 1071-1075 (2006) - José Luis Alonso, Pablo Echenique:
A physically meaningful method for the comparison of potential energy functions. J. Comput. Chem. 27(2): 238-252 (2006) - Ahmet Altun, Sason Shaik, Walter Thiel:
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. J. Comput. Chem. 27(12): 1324-1337 (2006) - Marcelo Alves-Santos, Liliana Y. A. Dávila, Helena M. Petrilli, Rodrigo B. Capaz, Marília J. Caldas:
Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-para-phenylene. J. Comput. Chem. 27(2): 217-227 (2006) - Peter C. Anderson, Sandro Mecozzi:
Minimum sequence requirements for selective RNA-ligand binding: A molecular mechanics algorithm using molecular dynamics and free-energy techniques. J. Comput. Chem. 27(14): 1631-1640 (2006) - Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman, Heidi Rohwer, Steffen Wunderlich:
DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy. J. Comput. Chem. 27(12): 1263-1277 (2006) - Peng Bao, Zhong-Heng Yu:
Theoretical studies on the role of -electron delocalization in determining the conformation of N-benzylideneaniline with three types of LMO basis sets. J. Comput. Chem. 27(7): 809-824 (2006) - Mikhail V. Basilevsky, Igor V. Leontyev, Sofia V. Luschekina, Olga A. Kondakova, Vladimir B. Sulimov:
Computation of hydration free energies of organic solutes with an implicit water model. J. Comput. Chem. 27(5): 552-570 (2006) - Tamás Beke, Csaba Somlai, András Perczel:
Toward a rational design of -peptide structures. J. Comput. Chem. 27(1): 20-38 (2006) - Prasad V. Bharatam, Pansy Iqbal:
Theoretical studies on electron delocalization in diaminoguanidine. J. Comput. Chem. 27(3): 334-343 (2006) - Sathesh Bhat, Traian Sulea, Enrico O. Purisima:
Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites. J. Comput. Chem. 27(16): 1899-1907 (2006) - Andrzej Bil, Zdzislaw Latajka:
The hydroperoxy radical as a hydrogen bond acceptor. HOO-HCl complexes - Ab initio study. J. Comput. Chem. 27(3): 287-295 (2006) - Margareta R. A. Blomberg, Per E. M. Siegbahn:
Quantum chemistry applied to the mechanisms of transition metal containing enzymes - Cytochrome c oxidase, a particularly challenging case. J. Comput. Chem. 27(12): 1373-1384 (2006) - Stanislav Böhm, Otto Exner:
Are calculated enthalpies of formation sometimes more reliable than experimental? A test on alkyl substituted benzoic acids. J. Comput. Chem. 27(5): 571-577 (2006) - Tomasz Borowski, Ewa Broclawik, Christopher J. Schofield, Per E. M. Siegbahn:
Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study. J. Comput. Chem. 27(6): 740-748 (2006) - Russell A. Brown, David A. Case:
Second derivatives in generalized Born theory. J. Comput. Chem. 27(14): 1662-1675 (2006) - Alexandra T. P. Carvalho, Pedro Alexandrino Fernandes, Maria João Ramos:
Determination of the pKa between the active site cysteines of thioredoxin and DsbA. J. Comput. Chem. 27(8): 966-975 (2006) - P. Cassam-Chenaï, J. Liévin:
The VMFCI method: A flexible tool for solving the molecular vibration problem. J. Comput. Chem. 27(5): 627-640 (2006) - Matteo Ceccarelli, Piero Procacci, Massimo Marchi:
Erratum - An ab initio force field for the cofactors of bacterial photosynthesis. J. Comput. Chem. 27(13): 1620 (2006) - Antonio Cervellino, Cinzia Giannini, Antonietta Guagliardi:
On the efficient evaluation of Fourier patterns for nanoparticles and clusters. J. Comput. Chem. 27(9): 995-1008 (2006) - Siu-Hung Chien, Peter M. W. Gill:
SG-0: A small standard grid for DFT quadrature on large systems. J. Comput. Chem. 27(6): 730-739 (2006) - Jana Chocholousová, Michael Feig:
Balancing an accurate representation of the molecular surface in generalized born formalisms with integrator stability in molecular dynamics simulations. J. Comput. Chem. 27(6): 719-729 (2006) - Inmaculada García Cuesta, Alfredo M. J. Sánchez De Merás, Paolo Lazzeretti:
Structure, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. IV. Dihydrophospholophosphole isomers. J. Comput. Chem. 27(3): 344-351 (2006) - Inmaculada García Cuesta, Alfredo M. J. Sánchez De Merás, Paolo Lazzeretti:
Diatropicity of tetraazanaphthalenes. J. Comput. Chem. 27(16): 1980-1989 (2006) - Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci, Jacopo Tomasi:
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. J. Comput. Chem. 27(15): 1769-1780 (2006) - Rogério Custodio, André Severo Pereira Gomes, Fabrício Ronil Sensato, Júlio Murilo dos Santos Trevas:
Analysis of the segmented contraction of basis functions using density matrix theory. J. Comput. Chem. 27(15): 1822-1829 (2006) - Qi Dai, Xiao-Qing Liu, Tian-Ming Wang:
Numerical characterization of DNA sequences based on the k-step Markov chain transition probability. J. Comput. Chem. 27(15): 1830-1842 (2006)
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