Browse by UCL people
Group by: Type | Date
Number of items: 15.
2022
Korlepara, Divya B;
Vasavi, CS;
Jeurkar, Shruti;
Pal, Pradeep Kumar;
Roy, Subhajit;
Mehta, Sarvesh;
Sharma, Shubham;
... Priyakumar, U Deva; + view all
(2022)
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications.
Scientific Data
, 9
, Article 548. 10.1038/s41597-022-01631-9.
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2021
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Bhati, Agastya P;
Goyal, S;
Yadav, Ram;
Sathyamurthy, N;
(2021)
Pattern formation in Passiflora incarnata: An activator-inhibitor model.
Journal of Biosciences
, 46
(3)
, Article 84. 10.1007/s12038-021-00202-1.
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Bhati, AP;
Wan, S;
Alfè, D;
Clyde, AR;
Bode, M;
Tan, L;
Titov, M;
... Coveney, PV; + view all
(2021)
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.
Interface Focus
, 11
(6)
, Article 20210018. 10.1098/rsfs.2021.0018.
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Bieniek, MK;
Bhati, AP;
Wan, S;
Coveney, PV;
(2021)
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing.
Journal of Chemical Theory and Computation
10.1021/acs.jctc.0c01179.
(In press).
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Lee, H;
Merzky, A;
Tan, L;
Titov, M;
Turilli, M;
Alfe, D;
Bhati, A;
... Jha, S; + view all
(2021)
Scalable HPC & AI infrastructure for COVID-19 therapeutics.
PASC '21: Proceedings of the Platform for Advanced Scientific Computing Conference
, Article 2. 10.1145/3468267.3470573.
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Saadi, AA;
Alfe, D;
Babuji, Y;
Bhati, A;
Blaiszik, B;
Brace, A;
Brettin, T;
... Yin, J; + view all
(2021)
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads.
In:
Proceedings of ICPP 2021: 50th International Conference on Parallel Processing.
Association for Computing Machinery (ACM): New York, NY, USA.
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Wan, S;
Bhati, AP;
Wade, AD;
Alfè, D;
Coveney, PV;
(2021)
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease.
Molecular Systems Design & Engineering
10.1039/d1me00124h.
(In press).
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2020
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Wan, S;
Bhati, AP;
Zasada, SJ;
Coveney, PV;
(2020)
Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction.
Interface Focus
, 10
(6)
, Article 20200007. 10.1098/rsfs.2020.0007.
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2018
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Bhati, Agastya Prakash;
(2018)
Rapid, Accurate, Precise and Reproducible Binding Affinity Calculations using Ensembles of Molecular Dynamics Simulations.
Doctoral thesis (Ph.D), UCL (University College London).
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Bhati, AP;
Wan, S;
Coveney, PV;
(2018)
Ensemble-based replica exchange alchemical free energy methods: the effect of protein mutations on inhibitor binding.
Journal of Chemical Theory and Computation
10.1021/acs.jctc.8b01118.
(In press).
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Bhati, AP;
Wan, S;
Hu, Y;
Sherborne, B;
Coveney, PV;
(2018)
Uncertainty Quantification in Alchemical Free Energy Methods.
Journal of Chemical Theory and Computation
, 14
(6)
pp. 2867-2880.
10.1021/acs.jctc.7b01143.
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2017
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Bhati, AP;
Wan, S;
Wright, DW;
Coveney, PV;
(2017)
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration.
Journal of Chemical Theory and Computation
, 13
(1)
pp. 210-222.
10.1021/acs.jctc.6b00979.
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Wan, S;
Bhati, AP;
Skerratt, S;
Omoto, K;
Shanmugasundaram, V;
Bagal, SK;
Coveney, PV;
(2017)
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation.
J. Chem. Inf. Model
, 57
(4)
pp. 897-909.
10.1021/acs.jcim.6b00780.
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Wan, S;
Bhati, AP;
Zasada, SJ;
Wall, I;
Green, D;
Bamborough, P;
Coveney, PV;
(2017)
Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.
Journal of Chemical Theory and Computation
, 13
(2)
pp. 784-795.
10.1021/acs.jctc.6b00794.
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2015
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Groen, D;
Bhati, A;
Suter, JJ;
Hetherington, J;
Zasada, SJ;
Coveney, PV;
(2015)
FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures.
Computer Physics Communications
10.1016/j.cpc.2016.05.020.
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