Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Nathan M. Lim"'
Publikováno v:
J Chem Theory Comput
Journal of chemical theory and computation, vol 16, iss 3
Journal of chemical theory and computation, vol 16, iss 3
Flexible ligands often have multiple binding modes or bound conformations that differ by rotation of a portion of the molecule around internal rotatable bonds. Knowledge of these binding modes is important for understanding the interactions stabilizi
Autor:
Whitney England, Ke Ke, Robert C. Spitale, David L. Mobley, Robert Quechol, Bonnie J. Cuthbert, Celia W. Goulding, Sarah Nainar, Nathan M. Lim, Kanika Sophal
Publikováno v:
Nature methods
Nature methods, vol 17, iss 3
Nature methods, vol 17, iss 3
Tissues and organs are composed of diverse cell types, which poses a major challenge for cell-type-specific profiling of gene expression. Current metabolic labeling methods rely on exogenous pyrimidine analogs that are only incorporated into RNA in c
Autor:
Kevin J. Coe, Mark Feinstein, J. William Higgins, Perry Leung, Brian P. Scott, Judy Skaptason, Yuen Tam, Laurie P. Volak, Jennifer Kinong, Anton Bittner, Heather McAllister, Nathan M. Lim, Michael Hack, Tatiana Koudriakova
Publikováno v:
Drug metabolism and disposition: the biological fate of chemicals. 50(8)
[4-(4-Methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-yl)pyrimidine-2-amine] (JNJ-2482272), under investigation as an anti-inflammatory agent, was orally administered to rats once daily at 60 mg/kg for 6 consecutive days. Despite high plasma exposure
Autor:
John D. Chodera, Victoria T. Lim, Caitlin C. Bannan, Andrea Rizzi, Kyle A. Beauchamp, Christopher I. Bayly, Nathan M. Lim, Michael R. Shirts, Peter Eastman, David L. Mobley, David R. Slochower, Michael K. Gilson
Publikováno v:
Journal of chemical theory and computation, vol 14, iss 11
Traditional approaches to specifying a molecular mechanics force field encode all the information needed to assign force field parameters to a given molecule into a discrete set of atom types. This is equivalent to a representation consisting of a mo
Autor:
Michael K. Gilson, Ido Y. Ben-Shalom, Nathan M. Lim, Teresa Danielle Bergazin, David L. Mobley, Sam C. Gill
Publikováno v:
Journal of computer-aided molecular design, vol 35, iss 2
J Comput Aided Mol Des
J Comput Aided Mol Des
Water molecules can be found interacting with the surface and within cavities in proteins. However, water exchange between bulk and buried hydration sites can be slow compared to simulation timescales, thus leading to the inefficient sampling of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::61bf750c2e824dae4ce294fc4cf08bfc
https://escholarship.org/uc/item/8gs6t87z
https://escholarship.org/uc/item/8gs6t87z
Autor:
Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley
Water molecules can be found interacting with the surface and within cavities in proteins. However, water exchange between bulk and buried hydration sites can be slow compared to simulation timescales, thus leading to the inefficient sampling of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fb7655f988db41dff4fa7516923100c
https://doi.org/10.26434/chemrxiv.12429464
https://doi.org/10.26434/chemrxiv.12429464
Publikováno v:
Journal of chemical theory and computation, vol 16, iss 4
J Chem Theory Comput
J Chem Theory Comput
Part of early stage drug discovery involves determining how molecules may bind to the target protein. Through understanding where and how molecules bind, chemists can begin to build ideas on how to design improvements to increase binding affinities.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2755052c1b8f65bed58b3568bfac0800
https://escholarship.org/uc/item/432918qb
https://escholarship.org/uc/item/432918qb
Autor:
Victoria T. Lim, David L. Mobley, Douglas J. Tobias, Andrew D. Geragotelis, Nathan M. Lim, Francesco Tombola, J. Alfredo Freites
Publikováno v:
Scientific reports, vol 10, iss 1
Scientific Reports, Vol 10, Iss 1, Pp 1-13 (2020)
Scientific Reports
Scientific Reports, Vol 10, Iss 1, Pp 1-13 (2020)
Scientific Reports
Hv1 is a voltage-gated proton channel whose main function is to facilitate extrusion of protons from the cell. The development of effective channel blockers for Hv1 can lead to new therapeutics for the treatment of maladies related to Hv1 dysfunction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aedc6ce329ad595035b3a750819afcfa
https://doi.org/10.26434/chemrxiv.11809128.v1
https://doi.org/10.26434/chemrxiv.11809128.v1
Flexible ligands often have multiple binding modes or bound conformations that differ by rotation of a portion of the molecule around internal rotatable bonds. Knowledge of these binding modes is important for understanding the interactions stabilizi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37b94a50fc8f17776706e054aeb0bb07
https://doi.org/10.26434/chemrxiv.10003412
https://doi.org/10.26434/chemrxiv.10003412
Autor:
Ariën S. Rustenburg, Nathan M. Lim, David L. Mobley, John D. Chodera, Samuel C. Gill, Josh Fass, Gregory A. Ross, Patrick B. Grinaway
Publikováno v:
The Journal of Physical Chemistry B. 122:5579-5598
Accurately predicting protein-ligand binding affinities and binding modes is a major goal in computational chemistry, but even the prediction of ligand binding modes in proteins poses major challenges. Here, we focus on solving the binding mode predi