Mohammad Muneeb Sultan
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MSMBuilder: statistical models for biomolecular dynamics
MP Harrigan, MM Sultan, CX Hernández, BE Husic, P Eastman, ...
Biophysical journal 112 (1), 10-15, 2017
Allosteric pathways in imidazole glycerol phosphate synthase
I Rivalta, MM Sultan, NS Lee, GA Manley, JP Loria, VS Batista
Proceedings of the National Academy of Sciences 109 (22), E1428-E1436, 2012
Variational encoding of complex dynamics
CX Hernández, HK Wayment-Steele, MM Sultan, BE Husic, VS Pande
Physical Review E 97 (6), 062412, 2018
tICA-metadynamics: accelerating metadynamics by using kinetically selected collective variables
M M. Sultan, VS Pande
Journal of chemical theory and computation 13 (6), 2440-2447, 2017
Automated design of collective variables using supervised machine learning
MM Sultan, VS Pande
The Journal of chemical physics 149 (9), 2018
Transferable neural networks for enhanced sampling of protein dynamics
MM Sultan, HK Wayment-Steele, VS Pande
Journal of chemical theory and computation 14 (4), 1887-1894, 2018
Optimized parameter selection reveals trends in Markov state models for protein folding
BE Husic, RT McGibbon, MM Sultan, VS Pande
The Journal of chemical physics 145 (19), 2016
Towards simple kinetic models of functional dynamics for a kinase subfamily
MM Sultan, G Kiss, VS Pande
Nature chemistry 10 (9), 903-909, 2018
Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain
MM Sultan, RA Denny, R Unwalla, F Lovering, VS Pande
Nature Scientific reports 7, 2017
Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II
M Amin, L Vogt, S Vassiliev, I Rivalta, MM Sultan, D Bruce, GW Brudvig, ...
The Journal of Physical Chemistry B 117 (20), 6217-6226, 2013
Osprey: Hyperparameter optimization for machine learning
RT McGibbon, CX Hernández, MP Harrigan, S Kearnes, MM Sultan, ...
Journal of Open Source Software 1 (5), 34, 2016
Using deep learning for segmentation and counting within microscopy data
CX Hernández, MM Sultan, VS Pande
arXiv preprint arXiv:1802.10548, 2018
Understanding protein dynamics with L1-regularized reversible hidden Markov models
R McGibbon, B Ramsundar, M Sultan, G Kiss, V Pande
International Conference on Machine Learning, 1197-1205, 2014
Automatic selection of order parameters in the analysis of large scale molecular dynamics simulations
MM Sultan, G Kiss, D Shukla, VS Pande
Journal of chemical theory and computation 10 (12), 5217-5223, 2014
A minimum variance clustering approach produces robust and interpretable coarse-grained models
BE Husic, KA McKiernan, HK Wayment-Steele, MM Sultan, VS Pande
Journal of chemical theory and computation 14 (2), 1071-1082, 2018
Transfer learning from Markov models leads to efficient sampling of related systems
MM Sultan, VS Pande
The Journal of Physical Chemistry B 122 (21), 5291-5299, 2017
MSMExplorer: data visualizations for biomolecular dynamics
CX Hernández, MP Harrigan, MM Sultan, VS Pande
Journal of Open Source Software 2 (12), 188, 2017
A Pooled Cell Painting CRISPR Screening Platform Enables de novo Inference of Gene Function by Self-supervised Deep Learning
S Sivanandan, B Leitmann, E Lubeck, MM Sultan, P Stanitsas, N Ranu, ...
bioRxiv, 2023.08. 13.553051, 2023
Regression modeling on DNA encoded libraries
R Ma, GHS Dreiman, F Ruggiu, AJ Riesselman, B Liu, K James, M Sultan, ...
NeurIPS 2021 AI for Science Workshop, 2021
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries
K Shmilovich, B Chen, T Karaletsos, MM Sultan
Journal of Chemical Information and Modeling 63 (9), 2719-2727, 2023
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