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Chris Neale
Chris Neale
Software Developer, OpenEye Cadence Molecular Sciences
Verified email at eyesopen.com
Title
Cited by
Cited by
Year
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
1972011
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
1592018
Characterization of disordered proteins with ENSEMBLE
M Krzeminski, JA Marsh, C Neale, WY Choy, JD Forman-Kay
Bioinformatics 29 (3), 398-399, 2013
1562013
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
1472012
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
1392007
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
1252021
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
1012016
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
1012005
Indolicidin binding induces thinning of a lipid bilayer
C Neale, JCY Hsu, CM Yip, R Pomès
Biophysical journal 106 (8), L29-L31, 2014
1002014
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
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
962010
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
782018
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
752010
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
722018
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
712015
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
612019
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
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
582022
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