Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 21

Results: 12

Corrigendum: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 2038, doi. 10.1002/jcc.24386

By:

Wolf, Maarten G.;
Hoefling, Martin;
Aponte‐Santamaría, Camilo;
Grubmüller, Helmut;
Groenhof, Gerrit

Publication type:

Article

Cover Image, Volume 37, Issue 21.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 21, p. i, doi. 10.1002/jcc.24450
Publication type:: Article

Cover Image, Volume 37, Issue 21.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 21, p. ii, doi. 10.1002/jcc.24450
Publication type:: Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 1947, doi. 10.1002/jcc.24161
Publication type:: Article

Topological analysis of the electron delocalization range.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 1993, doi. 10.1002/jcc.24421

By:

Janesko, Benjamin G.

Publication type:

Article

A critical assessment of hidden markov model sub-optimal sampling strategies applied to the generation of peptide 3D models.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 2006, doi. 10.1002/jcc.24422

By:

Lamiable, A.;
Thevenet, P.;
Tufféry, P.

Publication type:

Article

Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 1953, doi. 10.1002/jcc.24414

By:

Torres, Ana M.;
Scheiner, Steve;
Roy, Ajit K.;
Garay‐Tapia, Andrés M.;
Bustamante, John;
Kar, Tapas

Publication type:

Article

Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 1962, doi. 10.1002/jcc.24415

By:

Urquiza‐Carvalho, Gabriel Aires;
Fragoso, Wallace Duarte;
Rocha, Gerd Bruno

Publication type:

Article

Cluster analysis of molecular simulation trajectories for systems where both conformation and orientation of the sampled states are important.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 1973, doi. 10.1002/jcc.24416

By:

Abramyan, Tigran M.;
Snyder, James A.;
Thyparambil, Aby A.;
Stuart, Steven J.;
Latour, Robert A.

Publication type:

Article

Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 2029, doi. 10.1002/jcc.24417

By:

Ramsey, Steven;
Nguyen, Crystal;
Salomon‐Ferrer, Romelia;
Walker, Ross C.;
Gilson, Michael K.;
Kurtzman, Tom

Publication type:

Article

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 1983, doi. 10.1002/jcc.24419

By:

Nishizawa, Hiroaki;
Nishimura, Yoshifumi;
Kobayashi, Masato;
Irle, Stephan;
Nakai, Hiromi

Publication type:

Article

On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 2017, doi. 10.1002/jcc.24430

By:

Nagai, Tetsuro;
Pantelopulos, George A.;
Takahashi, Takuya;
Straub, John E.

Publication type:

Article