Works matching IS 0920654X AND DT 2020 AND VI 34 AND IP 5

Results: 11

SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 589, doi. 10.1007/s10822-020-00294-1

By:

Sun, Zhaoxi;
He, Qiaole;
Li, Xiao;
Zhu, Zhengdan

Publication type:

Article

Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 575, doi. 10.1007/s10822-020-00293-2

By:

Ouimet, Jonathan A.;
Paluch, Andrew S.

Publication type:

Article

A deep learning approach for the blind logP prediction in SAMPL6 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 535, doi. 10.1007/s10822-020-00292-3

By:

Prasad, Samarjeet;
Brooks, Bernard R.

Publication type:

Article

A comparison of molecular representations for lipophilicity quantitative structure–property relationships with results from the SAMPL6 logP Prediction Challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 523, doi. 10.1007/s10822-020-00279-0

By:

Lui, Raymond;
Guan, Davy;
Matthews, Slade

Publication type:

Article

SAMPL6 logP challenge: machine learning and quantum mechanical approaches.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 495, doi. 10.1007/s10822-020-00287-0

By:

Patel, Prajay;
Kuntz, David M.;
Jones, Michael R.;
Brooks, Bernard R.;
Wilson, Angela K.

Publication type:

Article

Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 485, doi. 10.1007/s10822-020-00286-1

By:

Jones, Michael R.;
Brooks, Bernard R.

Publication type:

Article

Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water–octanol partition coefficients in the SAMPL6 challenge.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 471, doi. 10.1007/s10822-020-00285-2

By:

Krämer, Andreas;
Hudson, Phillip S.;
Jones, Michael R.;
Brooks, Bernard R.

Publication type:

Article

Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 561, doi. 10.1007/s10822-020-00280-7

By:

Gunner, M. R.;
Murakami, Taichi;
Rustenburg, Ariën S.;
Işık, Mehtap;
Chodera, John D.

Publication type:

Article

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 601, doi. 10.1007/s10822-020-00290-5

By:

Rizzi, Andrea;
Jensen, Travis;
Slochower, David R.;
Aldeghi, Matteo;
Gapsys, Vytautas;
Ntekoumes, Dimitris;
Bosisio, Stefano;
Papadourakis, Michail;
Henriksen, Niel M.;
de Groot, Bert L.;
Cournia, Zoe;
Dickson, Alex;
Michel, Julien;
Gilson, Michael K.;
Shirts, Michael R.;
Mobley, David L.;
Chodera, John D.

Publication type:

Article

LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 511, doi. 10.1007/s10822-020-00278-1

By:

Guan, Davy;
Lui, Raymond;
Matthews, Slade

Publication type:

Article

Prediction of octanol-water partition coefficients for the SAMPL6-logP molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 543, doi. 10.1007/s10822-019-00267-z

By:

Fan, Shujie;
Iorga, Bogdan I.;
Beckstein, Oliver

Publication type:

Article