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Chris Neale
Chris Neale
Software Developer, OpenEye Cadence Molecular Sciences
在 eyesopen.com 的电子邮件经过验证
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引用次数
引用次数
年份
Statistical convergence of equilibrium properties in simulations of molecular solutes embedded in lipid bilayers
C Neale, WFD Bennett, DP Tieleman, R Pomes
Journal of Chemical Theory and Computation 7 (12), 4175-4188, 2011
1982011
The tumor suppressor activity of SOCS-1
R Rottapel, S Ilangumaran, C Neale, J La Rose, JMY Ho, MHH Nguyen, ...
Oncogene 21 (28), 4351-4362, 2002
1692002
Mechanistic insights into allosteric regulation of the A 2A adenosine G protein-coupled receptor by physiological cations
L Ye, C Neale, A Sljoka, B Lyda, D Pichugin, N Tsuchimura, ST Larda, ...
Nature communications 9 (1), 1372, 2018
1632018
Characterization of disordered proteins with ENSEMBLE
M Krzeminski, JA Marsh, C Neale, WY Choy, JD Forman-Kay
Bioinformatics 29 (3), 398-399, 2013
1582013
Computational approaches to the rational design of nanoemulsions, polymeric micelles, and dendrimers for drug delivery
L Huynh, C Neale, R Pomès, C Allen
Nanomedicine: nanotechnology, biology and medicine 8 (1), 20-36, 2012
1492012
Improved structural characterizations of the drkN SH3 domain unfolded state suggest a compact ensemble with native-like and non-native structure
JA Marsh, C Neale, FE Jack, WY Choy, AY Lee, KA Crowhurst, ...
Journal of molecular biology 367 (5), 1494-1510, 2007
1402007
KRAS interaction with RAF1 RAS-binding domain and cysteine-rich domain provides insights into RAS-mediated RAF activation
TH Tran, AH Chan, LC Young, L Bindu, C Neale, S Messing, ...
Nature communications 12 (1), 1176, 2021
1392021
Sampling errors in free energy simulations of small molecules in lipid bilayers
C Neale, R Pomès
Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (10), 2539-2548, 2016
1032016
CD28 regulates the translation of Bcl-xL via the phosphatidylinositol 3-kinase/mammalian target of rapamycin pathway
LX Wu, J La Rose, L Chen, C Neale, T Mak, K Okkenhaug, R Wange, ...
The Journal of Immunology 174 (1), 180-194, 2005
1022005
Indolicidin binding induces thinning of a lipid bilayer
C Neale, JCY Hsu, CM Yip, R Pomès
Biophysical journal 106 (8), L29-L31, 2014
1002014
An iris-like mechanism of pore dilation in the CorA magnesium transport system
N Chakrabarti, C Neale, J Payandeh, EF Pai, R Pomès
Biophysical journal 98 (5), 784-792, 2010
992010
Accelerating convergence in molecular dynamics simulations of solutes in lipid membranes by conducting a random walk along the bilayer normal
C Neale, C Madill, S Rauscher, R Pomes
Journal of Chemical Theory and Computation 9 (8), 3686-3703, 2013
982013
Molecular recognition of RAS/RAF complex at the membrane: Role of RAF cysteine-rich domain
T Travers, CA López, QN Van, C Neale, M Tonelli, AG Stephen, ...
Scientific reports 8 (1), 8461, 2018
842018
Capturing phase behavior of ternary lipid mixtures with a refined martini coarse-grained force field
TS Carpenter, CA López, C Neale, C Montour, HI Ingólfsson, F Di Natale, ...
Journal of chemical theory and computation 14 (11), 6050-6062, 2018
762018
PagP crystallized from SDS/cosolvent reveals the route for phospholipid access to the hydrocarbon ruler
JA Cuesta-Seijo, C Neale, MA Khan, J Moktar, CD Tran, RE Bishop, ...
Structure 18 (9), 1210-1219, 2010
762010
Can specific protein-lipid interactions stabilize an active state of the beta 2 adrenergic receptor?
C Neale, HD Herce, R Pomès, AE García
Biophysical journal 109 (8), 1652-1662, 2015
722015
Gauging a hydrocarbon ruler by an intrinsic exciton probe
M Adil Khan, C Neale, C Michaux, R Pomes, GG Privé, RW Woody, ...
Biochemistry 46 (15), 4565-4579, 2007
662007
A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer
F Di Natale, H Bhatia, TS Carpenter, C Neale, S Kokkila-Schumacher, ...
Proceedings of the International Conference for High Performance Computing …, 2019
652019
Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins
HI Ingólfsson, C Neale, TS Carpenter, R Shrestha, CA López, TH Tran, ...
Proceedings of the National Academy of Sciences 119 (1), e2113297119, 2022
632022
Simulated tempering distributed replica sampling, virtual replica exchange, and other generalized-ensemble methods for conformational sampling
S Rauscher, C Neale, R Pomes
Journal of chemical theory and computation 5 (10), 2640-2662, 2009
592009
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