Works matching IS 00207608 AND DT 2001 AND VI 85 AND IP 6

Results: 9

Evaluating the relative free energy of hydration of new thrombin inhibitor candidates using the finite difference thermodynamic integration (FDTI) method.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 713, doi. 10.1002/qua.1701

By:

Guimarães, Cristiano Ruch Werneck;
Bicca de Alencastro, Ricardo

Publication type:

Article

Thermodynamic molecular switch in sequence-specific hydrophobic interactions.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 697, doi. 10.1002/qua.10015

By:

Chun, Paul W.

Publication type:

Article

Computational studies of electron-transfer processes in old yellow enzyme.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 685, doi. 10.1002/qua.1118

By:

Chateauneuf, Ginger M.;
Brown, Richard E.;
Brown, Bette Jo

Publication type:

Article

Calculating populations of subcellular compartments using density matrix formalism.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 693, doi. 10.1002/qua.1704

By:

Alexandrov, Vadim;
Gerstein, Mark

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 638, doi. 10.1002/qua.10065
Publication type:: Article

Experimentation with different thermodynamic cycles used for p K<sub> a</sub> calculations on carboxylic acids using complete basis set and Gaussian- n models combined with CPCM continuum solvation methods.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 727, doi. 10.1002/qua.1703

By:

Liptak, Matthew D.;
Shields, George C.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 637, doi. 10.1002/qua.10064

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Theory and applications of the integrated molecular transform and the normalized molecular moment structure descriptors: QSAR and QSPR paradigms.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 662, doi. 10.1002/qua.1702

By:

Molnar, Stephen P.;
King, James W.

Publication type:

Article

Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems.

Published in:

International Journal of Quantum Chemistry, 2001, v. 85, n. 6, p. 676, doi. 10.1002/qua.1706

By:

Politzer, Peter;
Murray, Jane S.;
Peralta‐Inga, Zenaida

Publication type:

Article