Zobrazeno 1 - 10
of 66
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
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo
Water molecules play a key role in biomolecular systems, particularly when bound at protein-ligand interfaces. Simulation studies are hampered by the relatively long timescales on which water exchange between protein and solvent can take place. Grand
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::47e1cfa5880306207322118fce63d27b
https://doi.org/10.26434/chemrxiv-2022-7w90m
https://doi.org/10.26434/chemrxiv-2022-7w90m