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Journal of Computer-Aided Molecular Design
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November 23, 2022
Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores
Christian Meyenburg, Uschi Dolfus, Hans Briem, et al.
Journal of Computer-Aided Molecular Design
|
October 19, 2020
Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics
Jianzhong Chen, Wei Wang, Haibo Sun, et al.
Journal of Computer-Aided Molecular Design
|
October 26, 2020
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein
Giuseppe Deganutti, Filippo Prischi, Christopher A Reynolds
Journal of Computer-Aided Molecular Design
|
February 1, 2020
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models
Jonathan A Ouimet, Andrew S Paluch
Journal of Computer-Aided Molecular Design
|
February 29, 2020
A new method for estimating the relative binding free energy, derived from a free energy variational principle for the Pim-1-kinase-ligand and FKBP-ligand systems
Takeshi Ashida, Takeshi Kikuchi
Journal of Computer-Aided Molecular Design
|
August 28, 2020
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics
Silvia Atanasio, Giuseppe Deganutti, Christopher A Reynolds
Journal of Computer-Aided Molecular Design
|
June 14, 2021
COSMO-RS predictions of logP in the SAMPL7 blind challenge
Judith Warnau, Karin Wichmann, Jens Reinisch
Journal of Computer-Aided Molecular Design
|
July 10, 2021
Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters
Fabio Falcioni, Jas Kalayan, Richard H Henchman
Journal of Computer-Aided Molecular Design
|
October 9, 2020
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications
Tobias Morawietz, Nongnuch Artrith
Journal of Computer-Aided Molecular Design
|
April 1, 1988
MENTHOR, a database system for the storage and retrieval of three-dimensional molecular structures and associated data searchable by substructural, biologic, physical, or geometric properties
Y C Martin, E B Danaher, C S May, et al.
Page
of 272
Search research articles
Search
Showing results (1-10 of 2,718) with videos related to
Sort By:
Page
of 272
Journal of Computer-Aided Molecular Design
|
November 23, 2022
Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores
Christian Meyenburg, Uschi Dolfus, Hans Briem, et al.
Journal of Computer-Aided Molecular Design
|
October 19, 2020
Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics
Jianzhong Chen, Wei Wang, Haibo Sun, et al.
Journal of Computer-Aided Molecular Design
|
October 26, 2020
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein
Giuseppe Deganutti, Filippo Prischi, Christopher A Reynolds
Journal of Computer-Aided Molecular Design
|
February 1, 2020
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models
Jonathan A Ouimet, Andrew S Paluch
Journal of Computer-Aided Molecular Design
|
February 29, 2020
A new method for estimating the relative binding free energy, derived from a free energy variational principle for the Pim-1-kinase-ligand and FKBP-ligand systems
Takeshi Ashida, Takeshi Kikuchi
Journal of Computer-Aided Molecular Design
|
August 28, 2020
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics
Silvia Atanasio, Giuseppe Deganutti, Christopher A Reynolds
Journal of Computer-Aided Molecular Design
|
June 14, 2021
COSMO-RS predictions of logP in the SAMPL7 blind challenge
Judith Warnau, Karin Wichmann, Jens Reinisch
Journal of Computer-Aided Molecular Design
|
July 10, 2021
Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters
Fabio Falcioni, Jas Kalayan, Richard H Henchman
Journal of Computer-Aided Molecular Design
|
October 9, 2020
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications
Tobias Morawietz, Nongnuch Artrith
Journal of Computer-Aided Molecular Design
|
April 1, 1988
MENTHOR, a database system for the storage and retrieval of three-dimensional molecular structures and associated data searchable by substructural, biologic, physical, or geometric properties
Y C Martin, E B Danaher, C S May, et al.
Page
of 272