关注
Shunzhou Wan
Shunzhou Wan
未知所在单位机构
在 ucl.ac.uk 的电子邮件经过验证
标题
引用次数
引用次数
年份
Rapid, accurate, precise, and reliable relative free energy prediction using ensemble based thermodynamic integration
AP Bhati, S Wan, DW Wright, PV Coveney
Journal of chemical theory and computation 13 (1), 210-222, 2017
1412017
Rapid, precise, and reproducible prediction of peptide–MHC binding affinities from molecular dynamics that correlate well with experiment
S Wan, B Knapp, DW Wright, CM Deane, PV Coveney
Journal of chemical theory and computation 11 (7), 3346-3356, 2015
1192015
On the calculation of equilibrium thermodynamic properties from molecular dynamics
PV Coveney, S Wan
Physical Chemistry Chemical Physics 18 (44), 30236-30240, 2016
1032016
Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes
S Wan, RH Stote, M Karplus
The Journal of chemical physics 121 (19), 9539-9548, 2004
1002004
Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
S Wan, AP Bhati, SJ Zasada, PV Coveney
Interface Focus 10 (6), 20200007, 2020
912020
Rapid and reliable binding affinity prediction of bromodomain inhibitors: a computational study
S Wan, AP Bhati, SJ Zasada, I Wall, D Green, P Bamborough, ...
Journal of chemical theory and computation 13 (2), 784-795, 2017
842017
The effect of mutations on drug sensitivity and kinase activity of fibroblast growth factor receptors: a combined experimental and theoretical study
TD Bunney, S Wan, N Thiyagarajan, L Sutto, SV Williams, P Ashford, ...
EBioMedicine 2 (3), 194-204, 2015
832015
Uncertainty quantification in classical molecular dynamics
S Wan, RC Sinclair, PV Coveney
Philosophical Transactions of the Royal Society A 379 (2197), 20200082, 2021
722021
Uncertainty quantification in alchemical free energy methods
AP Bhati, S Wan, Y Hu, B Sherborne, PV Coveney
Journal of chemical theory and computation 14 (6), 2867-2880, 2018
612018
Toward an atomistic understanding of the immune synapse: Large-scale molecular dynamics simulation of a membrane-embedded TCR–pMHC–CD4 complex
S Wan, DR Flower, PV Coveney
Molecular immunology 45 (5), 1221-1230, 2008
562008
Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs
S Wan, PV Coveney
Journal of the Royal Society Interface 8 (61), 1114-1127, 2011
462011
Molecular basis of peptide recognition by the TCR: affinity differences calculated using large scale computing
S Wan, PV Coveney, DR Flower
The Journal of Immunology 175 (3), 1715-1723, 2005
462005
Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson–Boltzmann and linear interaction energy approximations
S Wan, PV Coveney, DR Flower
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2005
452005
Large‐scale molecular dynamics simulations of HLA‐A*0201 complexed with a tumor‐specific antigenic peptide: Can the α3 and β2m domains be neglected?
S Wan, P Coveney, DR Flower
Journal of computational chemistry 25 (15), 1803-1813, 2004
452004
Evaluation and characterization of Trk kinase inhibitors for the treatment of pain: reliable binding affinity predictions from theory and computation
S Wan, AP Bhati, S Skerratt, K Omoto, V Shanmugasundaram, SK Bagal, ...
Journal of Chemical Information and Modeling 57 (4), 897-909, 2017
412017
Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor
S Wan, PV Coveney
Journal of computational chemistry 32 (13), 2843-2852, 2011
402011
Accuracy and precision of alchemical relative free energy predictions with and without replica‐exchange
S Wan, G Tresadern, L Pérez‐Benito, H van Vlijmen, PV Coveney
Advanced Theory and Simulations 3 (1), 1900195, 2020
382020
T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges
DR Flower, K Phadwal, IK Macdonald, PV Coveney, MN Davies, S Wan
Immunome Research 6, 1-18, 2010
372010
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high-performance computers
AP Bhati, S Wan, D Alfè, AR Clyde, M Bode, L Tan, M Titov, A Merzky, ...
Interface focus 11 (6), 20210018, 2021
362021
Clinically driven design of multi-scale cancer models: the ContraCancrum project paradigm
K Marias, D Dionysiou, V Sakkalis, N Graf, RM Bohle, PV Coveney, ...
Interface Focus 1 (3), 450-461, 2011
362011
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