Zobrazeno 1 - 10
of 51
pro vyhledávání: '"Yunhui, Ge"'
Autor:
Yue Weng, Xiangyu Yan, Biying Chen, Zhouliang Bian, Yunhui Ge, Hong Lu, Shufang He, Jian Wu, Yong Chen, Ming Lei, Yanjie Zhang
Publikováno v:
Genes and Diseases, Vol 12, Iss 2, Pp 101319- (2025)
Externí odkaz:
https://doaj.org/article/0a6241c13cff40d19eb9bbf410d1085c
Publikováno v:
Biochemistry; 11/19/2024, Vol. 63 Issue 22, p3045-3056, 12p
Publikováno v:
Frontiers in Molecular Biosciences, Vol 8 (2021)
Bayesian Inference of Conformational Populations (BICePs) is an algorithm developed to reconcile simulated ensembles with sparse experimental measurements. The Bayesian framework of BICePs enables population reweighting as a post-simulation processin
Externí odkaz:
https://doaj.org/article/9148c7ca6b6840dc9da086267d7716b2
Publikováno v:
Journal of Computer-Aided Molecular Design. 36:767-779
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb203f0a6c0b327aa077cba077aa7751
https://doi.org/10.1007/s10822-022-00479-w
https://doi.org/10.1007/s10822-022-00479-w
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo
Publikováno v:
Journal of chemical theory and computation, vol 19, iss 3
Water molecules play a key role in many biomolecular systems, particularly when bound at protein-ligand interfaces. However, molecular simulation studies on such systems are hampered by the relatively long time scales over which water exchange betwee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29027c9c09b5a890381f15977f8abb22
https://escholarship.org/uc/item/6dh4436c
https://escholarship.org/uc/item/6dh4436c
Autor:
Marko Breznik, Yunhui Ge, Joseph P. Bluck, Hans Briem, David F. Hahn, Clara D. Christ, Jérémie Mortier, David L. Mobley, Katharina Meier
Publikováno v:
ChemMedChem. 18
Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular-dynam
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fde1808cb80d7bbcfe0a42da6979ed4
https://doi.org/10.1002/cmdc.202200425
https://doi.org/10.1002/cmdc.202200425
Publikováno v:
J Chem Inf Model
Bayesian Inference of Conformational Populations (BICePs) version 2.0 (v2.0) is a free, open-source Python package that reweights theoretical predictions of conformational state populations using sparse and/or noisy experimental measurements. In this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e593bf68ded9e81dbf71eda9550efb59
https://doi.org/10.26434/chemrxiv-2022-1b24c
https://doi.org/10.26434/chemrxiv-2022-1b24c
Publikováno v:
Journal of chemical theory and computation. 18(11)
Water often plays a key role in mediating protein-ligand interactions. Understanding contributions from active-site water molecules to binding thermodynamics of a ligand is important in predicting binding free energies for ligand optimization. In thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e046aa820168bb2c3938b19be697328
https://pubmed.ncbi.nlm.nih.gov/36197451
https://pubmed.ncbi.nlm.nih.gov/36197451
Autor:
Matthew F. D. Hurley, Justin D. Northrup, Vincent A. Voelz, Yunhui Ge, Christian E. Schafmeister
Publikováno v:
J Chem Inf Model
The rational design of foldable and functionalizable peptidomimetic scaffolds requires the concerted application of both computational and experimental methods. Recently, a new class of designed peptoid macrocycle incorporating spiroligomer proline m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5fa7e1192e59f43d212e936edc75d0d7
https://doi.org/10.1021/acs.jcim.1c00447
https://doi.org/10.1021/acs.jcim.1c00447
Autor:
Meghan Osato, Shanshan Yu-Chen Bradford, Léa El Khoury, Marcus Fischer, Yunhui Ge, David L. Mobley
Publikováno v:
Chemical science, vol 12, iss 34
Chemical Science
Chemical Science, vol 12, iss 34
Chemical Science
Chemical Science, vol 12, iss 34
X-ray crystallography is the gold standard to resolve conformational ensembles that are significant for protein function, ligand discovery, and computational methods development. However, relevant conformational states may be missed at common cryogen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4649d41c88befa6a396c5059b09f141
https://doi.org/10.1039/d1sc02751d
https://doi.org/10.1039/d1sc02751d