Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 14

Results: 10

Mixing quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1760, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1760::AID-JCC5>3.0.CO;2-I

By:

Sharafeddin, Omar A.;
Hinsen, Konrad;
Carrington, Tucker;
Roux, Benoît

Publication type:

Article

Difficulties with multiple time stepping and fast multipole algorithm in molecular dynamics.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1785, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1785::AID-JCC7>3.0.CO;2-G

By:

Bishop, Thomas C.;
Skeel, Robert D.;
Schulten, Klaus

Publication type:

Article

Conformational sampling with Poisson-Boltzmann forces and a stochastic dynamics/Monte Carlo method: Application to alanine dipeptide.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1750, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1750::AID-JCC4>3.0.CO;2-J

By:

Smart, Jason L.;
Marrone, Tami J.;
McCammon, J. Andrew

Publication type:

Article

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1695, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1695::AID-JCC1>3.0.CO;2-F

By:

Maerker, Christoph;
Schleyer, Paul Von R.;
Liedl, Klaus R.;
Ha, T.-K.;
Quack, Martin;
Suhm, Martin A.

Publication type:

Article

Efficient treatment of out-of-plane bend and improper torsion interactions in MM2, MM3, and MM4 molecular mechanics calculations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1804, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1804::AID-JCC9>3.0.CO;2-O

By:

Tuzun, Robert E.;
Noid, Donald W.;
Sumpter, Bobby G.

Publication type:

Article

Internal conrotation and disrotation in H2BCH2BH2 and diborylmethane 1,3 H exchange.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1792, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1792::AID-JCC8>3.0.CO;2-F

By:

Minyaev, Ruslan M.;
Quapp, Wolfgang;
Subramanian, Govindan;
Schleyer, Paul von R.;
Mo, Yirong

Publication type:

Article

FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1729, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1729::AID-JCC3>3.0.CO;2-M

By:

Eichinger, M.;
Grubmüller, H.;
Heller, H.;
Tavan, P.

Publication type:

Article

Automated flexible ligand docking method and its application for database search.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1812, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1812::AID-JCC10>3.0.CO;2-H

By:

Makino, Shingo;
Kuntz, Irwin D.

Publication type:

Article

Development and validation of force-field parameters for molecular simulations of peptides and proteins containing open-shell residues.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1720, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1720::AID-JCC2>3.0.CO;2-M

By:

Barone, Vincenzo;
Capecchi, Gabriella;
Brunel, Yvon;
Dheu Andriés, Marie-Louise;
Subra, Robert

Publication type:

Article

Ab initio studies of three-membered ring formation through intramolecular nucleophilic substitution.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1773, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1773::AID-JCC6>3.0.CO;2-H

By:

Han, In-Suk;
Kim, Chang Kon;
Kim, Chan Kyung;
Lee, Bon-Su;
Lee, Ikchoon

Publication type:

Article