Zobrazeno 1 - 10
of 46
pro vyhledávání: '"Paul Labute"'
Publikováno v:
mAbs, Vol 13, Iss 1 (2021)
The effect of hydrophobicity on antibody aggregation is well understood, and it has been shown that charge calculations can be useful for high-concentration viscosity and pharmacokinetic (PK) clearance predictions. In this work, structure-based charg
Externí odkaz:
https://doaj.org/article/56da0c02cb22444aa768274e701d3cfc
Autor:
Hsu-Chun Tsai, Tai-Sung Lee, Abir Ganguly, Timothy J. Giese, Maximilian CCJC Ebert, Paul Labute, Kenneth M. Merz, Darrin M. York
Publikováno v:
Journal of Chemical Theory and Computation. 19:640-658
We develop a framework for the design of optimized alchemical transformation pathways in free energy simulations using nonlinear mixing and a new functional form for so-called "softcore" potentials. We describe the implementation and testing of this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7f033397de310e5a358c432ed4af039
https://doi.org/10.1021/acs.jctc.2c00725
https://doi.org/10.1021/acs.jctc.2c00725
Autor:
Paul Labute, Nicolas Moitessier, Stephen J. Barigye, Zhaomin Liu, Wanlei Wei, Candide Champion
Publikováno v:
Journal of Chemical Information and Modeling. 60:3534-3545
Over the past few decades, virtual high-throughput screening (vHTS) and molecular dynamics simulations have become effective and widely used tools in the initial stages of drug discovery efforts. These methods allow a great number of druglike molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ea7c3be6468bece411757aab6e891da
https://doi.org/10.1021/acs.jcim.0c00440
https://doi.org/10.1021/acs.jcim.0c00440
Autor:
Paul Labute, Maximilian Ebert
Publikováno v:
Free Energy Methods in Drug Discovery: Current State and Future Directions ISBN: 9780841298064
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b42d87352b0666537147e97214d4cbb2
https://doi.org/10.1021/bk-2021-1397.ch009
https://doi.org/10.1021/bk-2021-1397.ch009
Publikováno v:
mAbs
article-version (VoR) Version of Record
article-version (VoR) Version of Record
The effect of hydrophobicity on antibody aggregation is well understood, and it has been shown that charge calculations can be useful for high-concentration viscosity and pharmacokinetic (PK) clearance predictions. In this work, structure-based charg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffbba4dbf45898b1ed689bbef95557ef
https://pubmed.ncbi.nlm.nih.gov/34632944
https://pubmed.ncbi.nlm.nih.gov/34632944
Autor:
Wanlei Wei, Paul Labute, Stephen J. Barigye, Candide Champion, Nicolas Moitessier, Zhaomin Liu
Publikováno v:
Journal of Chemical Information and Modeling. 59:4764-4777
Biaryl molecules are ubiquitous pharmacophores found in natural products and pharmaceuticals. In spite of this, existing molecular mechanics force fields are unable to accurately reproduce their torsional energy profiles, except for a few well-parame
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::225573348f583cdde2fc858f292ab749
https://doi.org/10.1021/acs.jcim.9b00585
https://doi.org/10.1021/acs.jcim.9b00585
Publikováno v:
Journal of Chemical Information and Modeling. 58:194-205
We previously implemented a well-known qualitative chemical principle into an accurate quantitative model computing relative potential energies of conformers. According to this principle, hyperconjugation strength correlates with electronegativity of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::131c2d6d20a4b5d8b4032664a80d6e9c
https://doi.org/10.1021/acs.jcim.7b00645
https://doi.org/10.1021/acs.jcim.7b00645
Autor:
Kira A. Armacost, David C. Thompson, Zoe Cournia, Christophe Chipot, Benoît Roux, Darrin M. York, Woody Sherman, Katharina Meier, Joseph P. Bluck, Clara D. Christ, Nicolas Tielker, Lukas Eberlein, Oliver Beckstein, Stefan Güssregen, Bogdan I. Iorga, Stefan M. Kast, Shuai Liu, Miroslav Suruzhon, Marley L. Samways, Jonathan W. Essex, Ayşegül Özen, Emanuele Perola, Natasja Brooijmans, Joseph Kim, Dilek Coskun, Tai-Sung Lee, Hsu-Chun Tsai, Abir Ganguly, Timothy J. Giese, Jennifer L. Knight, Karl Leswing, Pieter H. Bos, Lingle Wang, Paul Labute, Maximilian Ebert, Lance M. Westerhoff, Zheng Zheng, Eric C. Gladstone
'This book is about Free Energy Methods in Drug Discovery: Current State and Future Directions'--
Autor:
Wanlei Wei, Paul Labute, Zhaomin Liu, Candide Champion, Stephen J. Barigye, Nicolas Moitessier
Publikováno v:
Journal of chemical information and modeling. 59(11)
Applications of computational methods to predict binding affinities for protein/drug complexes are routinely used in structure-based drug discovery. Applications of these methods often rely on empirical force fields (FFs) and their associated paramet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd036fae8f7f7c7b78bdeeb147ae620e
https://pubmed.ncbi.nlm.nih.gov/31589815
https://pubmed.ncbi.nlm.nih.gov/31589815
Publikováno v:
Journal of Chemical Information and Modeling. 56:788-801
Computational chemists use structure-based drug design and molecular dynamics of drug/protein complexes which require an accurate description of the conformational space of drugs. Organic chemists use qualitative chemical principles such as the effec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0545f2287cf5a1ba1f8cf58e6123ff62
https://doi.org/10.1021/acs.jcim.6b00012
https://doi.org/10.1021/acs.jcim.6b00012