Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 15

Results: 21

The free energy of locking a ring: Changing a deoxyribonucleoside to a locked nucleic acid.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1147, doi. 10.1002/jcc.24692

By:

Xu, You;
Villa, Alessandra;
Nilsson, Lennart

Publication type:

Article

Conformational changes of ubiquitin under high pressure conditions: A pressure simulated tempering molecular dynamics study.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1167, doi. 10.1002/jcc.24767

By:

Mori, Yoshiharu;
Okamoto, Yuko

Publication type:

Article

Effects from metal ion in tumor endothelial marker 8 and anthrax protective antigen: BioLayer Interferometry experiment and molecular dynamics simulation study.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1183, doi. 10.1002/jcc.24768

By:

Jia, Zhe;
Ackroyd, Christine;
Han, Tingting;
Agrawal, Vibhor;
Liu, Yinling;
Christensen, Kenneth;
Dominy, Brian

Publication type:

Article

Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1238, doi. 10.1002/jcc.24522

By:

Raman, E. Prabhu;
Lakkaraju, Sirish Kaushik;
Denny, Rajiah Aldrin;
MacKerell, Alexander D.

Publication type:

Article

On the importance of composite protein multiple ligand interactions in protein pockets.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1252, doi. 10.1002/jcc.24523

By:

Tonddast‐Navaei, Sam;
Srinivasan, Bharath;
Skolnick, Jeffrey

Publication type:

Article

PB-AM: An open-source, fully analytical linear poisson-boltzmann solver.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1275, doi. 10.1002/jcc.24528

By:

Felberg, Lisa E.;
Brookes, David H.;
Yap, Eng‐Hui;
Jurrus, Elizabeth;
Baker, Nathan A.;
Head‐Gordon, Teresa

Publication type:

Article

Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigation.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1229, doi. 10.1002/jcc.24714

By:

Gao, Cen;
Desaphy, Jeremy;
Vieth, Michal

Publication type:

Article

Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1260, doi. 10.1002/jcc.24719

By:

Ellis, Christopher R.;
Tsai, Cheng‐Chieh;
Lin, Fang‐Yu;
Shen, Jana

Publication type:

Article

CHARMM-GUI 10 years for biomolecular modeling and simulation.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1114, doi. 10.1002/jcc.24660

By:

Jo, Sunhwan;
Cheng, Xi;
Lee, Jumin;
Kim, Seonghoon;
Park, Sang‐Jun;
Patel, Dhilon S.;
Beaven, Andrew H.;
Lee, Kyu Il;
Rui, Huan;
Park, Soohyung;
Lee, Hui Sun;
Roux, Benoît;
MacKerell, Alexander D.;
Klauda, Jeffrey B.;
Qi, Yifei;
Im, Wonpil

Publication type:

Article

Molecular simulations to delineate functional conformational transitions in the HCV polymerase.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1125, doi. 10.1002/jcc.24662

By:

Sesmero, Ester;
Brown, Jodian A.;
Thorpe, Ian F.

Publication type:

Article

Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1198, doi. 10.1002/jcc.24668

By:

Harris, Robert C.;
Deng, Nanjie;
Levy, Ronald M.;
Ishizuka, Ryosuke;
Matubayasi, Nobuyuki

Publication type:

Article

Extreme biophysics: Enzymes under pressure.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1174, doi. 10.1002/jcc.24737

By:

Huang, Qi;
Rodgers, Jocelyn M.;
Hemley, Russell J.;
Ichiye, Toshiko

Publication type:

Article

Cover Image, Volume 38, Issue 15.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 15, p. i, doi. 10.1002/jcc.24823
Publication type:: Article

Cover Image, Volume 38, Issue 15.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 15, p. ii, doi. 10.1002/jcc.24823
Publication type:: Article

Optimal allosteric stabilization sites using contact stabilization analysis.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1138, doi. 10.1002/jcc.24517

By:

Dickson, Alex;
Bailey, Christopher T.;
Karanicolas, John

Publication type:

Article

A rapid solvent accessible surface area estimator for coarse grained molecular simulations.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1270, doi. 10.1002/jcc.24709

By:

Wei, Shuai;
Brooks, Charles L.;
Frank, Aaron T.

Publication type:

Article

Phage-like packing structures with mean field sequence dependence.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1191, doi. 10.1002/jcc.24727

By:

Myers, Christopher G.;
Pettitt, B. Montgomery

Publication type:

Article

Prediction of consensus binding mode geometries for related chemical series of positive allosteric modulators of adenosine and muscarinic acetylcholine receptors.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1209, doi. 10.1002/jcc.24728

By:

Sakkal, Leon A.;
Rajkowski, Kyle Z.;
Armen, Roger S.

Publication type:

Article

Simulating Biomolecules: Festschrift to commemorate the 60th birthday of Charles L. Brooks III.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1111, doi. 10.1002/jcc.24790

By:

Hirst, Jonathan;
Im, Wonpil;
Shea, Joan‐Emma

Publication type:

Article

Insulin mimetic peptide S371 folds into a helical structure.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1158, doi. 10.1002/jcc.24746

By:

Mohammadiarani, Hossein;
Vashisth, Harish

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 15, p. 1103, doi. 10.1002/jcc.24624
Publication type:: Article