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tICA-Metadynamics: Accelerating Metadynamics by Using Kinetically Selected Collective Variables

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2440-2447

2017

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Automated design of collective variables using supervised machine learning

The Journal of chemical physics, 2018-09, Vol.149 (9), p.094106-094106

2018

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MSMBuilder: Statistical Models for Biomolecular Dynamics

Biophysical journal, 2017-01, Vol.112 (1), p.10-15

2017

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Transferable Neural Networks for Enhanced Sampling of Protein Dynamics

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.1887-1894

2018

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Optimized parameter selection reveals trends in Markov state models for protein folding

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194103-194103

2016

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Allosteric pathways in imidazole glycerol phosphate synthase

Proceedings of the National Academy of Sciences - PNAS, 2012-05, Vol.109 (22), p.E1428-E1436

2012

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Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain

Scientific reports, 2017-11, Vol.7 (1), p.15604-11, Article 15604

2017

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Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5217-5223

2014

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Compositional Deep Probabilistic Models of DNA-Encoded Libraries

Journal of chemical information and modeling, 2024-02, Vol.64 (4), p.1123-1133

2024

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Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II

The journal of physical chemistry. B, 2013-05, Vol.117 (20), p.6217-6226

2013

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DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries

Journal of chemical information and modeling, 2023-05, Vol.63 (9), p.2719-2727

2023

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Transfer Learning from Markov Models Leads to Efficient Sampling of Related Systems

The journal of physical chemistry. B, 2018-05, Vol.122 (21), p.5291-5299

2018

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Variational encoding of complex dynamics

Physical review. E, 2018-06, Vol.97 (6-1), p.062412-062412, Article 062412

2018

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A Minimum Variance Clustering Approach Produces Robust and Interpretable Coarse-Grained Models

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.1071-1082

2018

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Lessons from 8 Milliseconds of Aggregated Kinase Molecular Dynamics Simulations

Biophysical journal, 2018-02, Vol.114 (3), p.233a-233a

2018

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MSMExplorer: Data Visualizations for Biomolecular Dynamics

Journal of open source software, 2017-04, Vol.2 (12), p.188

2017

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Computational Evaluation of Mutational Effects on Kinase Dynamics

Biophysical journal, 2016-02, Vol.110 (3), p.325a-325a

2016

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Supervised Learning on Markov States as a Method for Gaining Insight into Protein Allostery

Biophysical journal, 2014-01, Vol.106 (2), p.650a-650a

Sultan, Mohammad M.

2014

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Prevalence of High-Grade Dysplasia in Diminutive Colon Polyps at a Community-Based Endoscopy Center: A Retrospective Analysis and Literature Review: 275

The American journal of gastroenterology, 2016-10, Vol.111, p.S129

2016

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Allosteric inhibition of individual enzyme molecules trapped in lipid vesicles

Proceedings of the National Academy of Sciences - PNAS, 2012-05, Vol.109 (22), p.E1437-E1443

2012

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Optimize an MRI Gauss Gun

Sultan, Mohammad M

2017

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Allosteric pathways in imidazole glycerol phosphate synthase

Proceedings of the National Academy of Sciences - PNAS, 2012-05, Vol.109 (22), p.8366-8367

2012

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Osprey: Hyperparameter Optimization for Machine Learning

Journal of open source software, 2016-09, Vol.1 (5), p.34

2016

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Refinement of the Hybrid Neuroendovascular Operating Suite: Current and Future Applications

World neurosurgery, 2016-07, Vol.91, p.6-11

2016

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Pathogenesis-based therapy: Cutaneous abnormalities of CHILD syndrome successfully treated with topical simvastatin monotherapy

JAAD Case Reports, 2018-04, Vol.4 (3), p.232-234

2018

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tICA-Metadynamics: Accelerating Metadynamics by Using Kinetically Selected Collective Variables

Automated design of collective variables using supervised machine learning

MSMBuilder: Statistical Models for Biomolecular Dynamics

Transferable Neural Networks for Enhanced Sampling of Protein Dynamics

Optimized parameter selection reveals trends in Markov state models for protein folding

Allosteric pathways in imidazole glycerol phosphate synthase

Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain

Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations

Compositional Deep Probabilistic Models of DNA-Encoded Libraries

Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II

DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries

Transfer Learning from Markov Models Leads to Efficient Sampling of Related Systems

Variational encoding of complex dynamics

A Minimum Variance Clustering Approach Produces Robust and Interpretable Coarse-Grained Models

Lessons from 8 Milliseconds of Aggregated Kinase Molecular Dynamics Simulations

MSMExplorer: Data Visualizations for Biomolecular Dynamics

Computational Evaluation of Mutational Effects on Kinase Dynamics

Supervised Learning on Markov States as a Method for Gaining Insight into Protein Allostery

Prevalence of High-Grade Dysplasia in Diminutive Colon Polyps at a Community-Based Endoscopy Center: A Retrospective Analysis and Literature Review: 275

Allosteric inhibition of individual enzyme molecules trapped in lipid vesicles

Optimize an MRI Gauss Gun

Allosteric pathways in imidazole glycerol phosphate synthase

Osprey: Hyperparameter Optimization for Machine Learning

Refinement of the Hybrid Neuroendovascular Operating Suite: Current and Future Applications

Pathogenesis-based therapy: Cutaneous abnormalities of CHILD syndrome successfully treated with topical simvastatin monotherapy

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