Works matching IS 01928651 AND DT 1994 AND VI 15 AND IP 7

Results: 10

Expanding molecular dynamics simulations to the NMR time scale. I. Studies of conformational interconversions of 1, 1-difluoro-4, 4-dimethylcycloheptane using MM3-MD.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 769, doi. 10.1002/jcc.540150709

By:

Li, Fanbing;
Cui, Weili;
Allinger, Norman L.

Publication type:

Article

Thermodynamic integration calculations on the relative free energies of complex ions in aqueous solution: Application to ligands of dihydrofolate reductase.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 704, doi. 10.1002/jcc.540150704

By:

Cummins, Peter L.;
Gready, Jill E.

Publication type:

Article

Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 752, doi. 10.1002/jcc.540150708

By:

Sun, H.

Publication type:

Article

High-precision atomic computations from finite element techniques: Second-order correlation energies for Be, Ca, Sr, Cd, Ba, Yb, and Hg.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 782, doi. 10.1002/jcc.540150710

By:

Flores, Jesús R.;
Redondo, P.

Publication type:

Article

Internal dynamics of a globular protein under external force field.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 684, doi. 10.1002/jcc.540150703

By:

Yoshioki, Shuzo

Publication type:

Article

Iterative methods for the calculation of a few of the lowest eigenvalues and corresponding eigenvectors of the AX = λ BX equation with real symmetric matrices of large dimension.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 747, doi. 10.1002/jcc.540150707

By:

Mitin, Alexander V.

Publication type:

Article

New spherical-cutoff methods for long-range forces in macromolecular simulation.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 667, doi. 10.1002/jcc.540150702

By:

Steinbach, Peter J.;
Brooks, Bernard R.

Publication type:

Article

Fast geometry optimization using a modified extended Hückel method: Results for molecules containing H, C, N, O, and F.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 733, doi. 10.1002/jcc.540150706

By:

Dixon, Steven L.;
Jurs, Peter C.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1994, v. 15, n. 7, p. fmi, doi. 10.1002/jcc.540150701
Publication type:: Article

Failure of net atomic charge models to represent the van der Waals envelope electric potential of n-alkanes.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 719, doi. 10.1002/jcc.540150705

By:

Williams, Donald E.

Publication type:

Article