Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 31

Results: 10

Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2671, doi. 10.1002/jcc.25060

By:

Harada, Ryuhei;
Shigeta, Yasuteru

Publication type:

Article

Comparison of a quantum random number generator with pseudorandom number generators for their use in molecular Monte Carlo simulations.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2713, doi. 10.1002/jcc.25065

By:

Ghersi, Dario;
Parakh, Abhishek;
Mezei, Mihaly

Publication type:

Article

Adaptive-numerical-bias metadynamics.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2721, doi. 10.1002/jcc.25066

By:

Khanjari, Neda;
Eslami, Hossein;
Müller-Plathe, Florian

Publication type:

Article

Cover Image, Volume 38, Issue 31.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 31, p. i, doi. 10.1002/jcc.25087
Publication type:: Article

A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates-A rationale of the diastereoselectivity.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2693, doi. 10.1002/jcc.25055

By:

Achazi, Andreas J.;
Andrae, Dirk;
Reissig, Hans-Ulrich;
Paulus, Beate

Publication type:

Article

Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization group.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2701, doi. 10.1002/jcc.25057

By:

Coe, Jeremy P.;
Almeida, Nuno M. S.;
Paterson, Martin J.

Publication type:

Article

Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2730, doi. 10.1002/jcc.25070

By:

Karczyńska, Agnieszka S.;
Czaplewski, Cezary;
Krupa, Paweł;
Mozolewska, Magdalena A.;
Joo, Keehyoung;
Lee, Jooyoung;
Liwo, Adam

Publication type:

Article

Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2675, doi. 10.1002/jcc.24899

By:

Schleder, Gabriel R.;
Fazzio, Adalberto;
Arantes, Jeverson T.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2665, doi. 10.1002/jcc.24656
Publication type:: Article

The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2680, doi. 10.1002/jcc.24911

By:

Šebesta, Filip;
Brela, Mateusz Z.;
Diaz, Silvia;
Miranda, Sebastian;
Murray, Jane S.;
Gutiérrez-Oliva, Soledad;
Toro-Labbé, Alejandro;
Michalak, Artur;
Burda, Jaroslav V.

Publication type:

Article