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Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2433-2443

2019

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Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.303-318

2018

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Molecular mechanics studies of factors affecting overall rate in cascade reactions: Multi‐enzyme colocalization and environment

Protein science, 2024-10, Vol.33 (10), p.e5175-n/a

2024

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Exploring the Test-Taking Capabilities of Chatbots-From Surgeon to Sommelier

JAMA ophthalmology, 2023-08, Vol.141 (8), p.800

2023

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Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2807-2815

2019

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Modeling Effects of Surface Properties and Probe Density for Nanoscale Biosensor Design: A Case Study of DNA Hybridization near Surfaces

The journal of physical chemistry. B, 2021-02, Vol.125 (7), p.1746-1754

2021

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III-V nanowire photovoltaics: Review of design for high efficiency

Physica status solidi. PSS-RRL. Rapid research letters, 2013-10, Vol.7 (10), p.815-830

2013

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Uncovering water effects in protein-ligand recognition: importance in the second hydration shell and binding kinetics

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (3), p.298-219

2023

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Amyloid‑β (Aβ42) Peptide Aggregation Rate and Mechanism on Surfaces with Widely Varied Properties: Insights from Brownian Dynamics Simulations

The journal of physical chemistry. B, 2020-07, Vol.124 (27), p.5549-5558

2020

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Electrolyte imbalances as poor prognostic markers in COVID-19: a systemic review and meta-analysis

Journal of endocrinological investigation, 2023-02, Vol.46 (2), p.235-259

2023

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Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands

Nature communications, 2020-12, Vol.11 (1), p.6387-6387, Article 6387

2020

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Dynamics and molecular interactions of single-stranded DNA in nucleic acid biosensors with varied surface properties

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (29), p.16367-1638

2019

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Discovery of antimicrobial agent targeting tryptophan synthase

Protein science, 2022-02, Vol.31 (2), p.432-442

2022

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intestinal stem cell markers Bmi1 and Lgr5 identify two functionally distinct populations

Proceedings of the National Academy of Sciences - PNAS, 2012-01, Vol.109 (2), p.466-471

2012

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Ligand configurational entropy and protein binding

Proceedings of the National Academy of Sciences - PNAS, 2007-01, Vol.104 (5), p.1534-1539

2007

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Transient States and Barriers from Molecular Simulations and the Milestoning Theory: Kinetics in Ligand–Protein Recognition and Compound Design

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1882-1895

2020

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Mechanisms of Enhanced Catalysis in Enzyme-DNA Nanostructures Revealed through Molecular Simulations and Experimental Analysis

Chembiochem : a European journal of chemical biology, 2016-08, Vol.17 (15), p.1430-1436

2016

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Phylogenetic Placement of Exact Amplicon Sequences Improves Associations with Clinical Information

mSystems, 2018-05, Vol.3 (3)

2018

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Discovery of CDK8/CycC Ligands with a New Virtual Screening Tool

ChemMedChem, 2019-01, Vol.14 (1), p.107-118

2019

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Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors

Journal of chemical information and modeling, 2018-05, Vol.58 (5), p.968-981

2018

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Inhibiting Matrix Metalloproteinase‑2 Activation by Perturbing Protein–Protein Interactions Using a Cyclic Peptide

Journal of medicinal chemistry, 2020-07, Vol.63 (13), p.6979-6990

2020

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Outdoor activity and myopia in Singapore teenage children

British journal of ophthalmology, 2009-08, Vol.93 (8), p.997-1000

2009

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Regulation of self-renewal and differentiation by the intestinal stem cell niche

Cellular and molecular life sciences : CMLS, 2011-08, Vol.68 (15), p.2513-2523

2011

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Endosidin2 targets conserved exocyst complex subunit EXO70 to inhibit exocytosis

Proceedings of the National Academy of Sciences - PNAS, 2016-01, Vol.113 (1), p.E41-E50

2016

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Ligand Binding Pathways and Conformational Transitions of the HIV Protease

Biochemistry (Easton), 2018-03, Vol.57 (9), p.1533-1541

2018

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Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?

Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition

Molecular mechanics studies of factors affecting overall rate in cascade reactions: Multi‐enzyme colocalization and environment

Exploring the Test-Taking Capabilities of Chatbots-From Surgeon to Sommelier

Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Modeling Effects of Surface Properties and Probe Density for Nanoscale Biosensor Design: A Case Study of DNA Hybridization near Surfaces

III-V nanowire photovoltaics: Review of design for high efficiency

Uncovering water effects in protein-ligand recognition: importance in the second hydration shell and binding kinetics

Amyloid‑β (Aβ42) Peptide Aggregation Rate and Mechanism on Surfaces with Widely Varied Properties: Insights from Brownian Dynamics Simulations

Electrolyte imbalances as poor prognostic markers in COVID-19: a systemic review and meta-analysis

Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands

Dynamics and molecular interactions of single-stranded DNA in nucleic acid biosensors with varied surface properties

Discovery of antimicrobial agent targeting tryptophan synthase

intestinal stem cell markers Bmi1 and Lgr5 identify two functionally distinct populations

Ligand configurational entropy and protein binding

Transient States and Barriers from Molecular Simulations and the Milestoning Theory: Kinetics in Ligand–Protein Recognition and Compound Design

Mechanisms of Enhanced Catalysis in Enzyme-DNA Nanostructures Revealed through Molecular Simulations and Experimental Analysis

Phylogenetic Placement of Exact Amplicon Sequences Improves Associations with Clinical Information

Discovery of CDK8/CycC Ligands with a New Virtual Screening Tool

Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors

Inhibiting Matrix Metalloproteinase‑2 Activation by Perturbing Protein–Protein Interactions Using a Cyclic Peptide

Outdoor activity and myopia in Singapore teenage children

Regulation of self-renewal and differentiation by the intestinal stem cell niche

Endosidin2 targets conserved exocyst complex subunit EXO70 to inhibit exocytosis

Ligand Binding Pathways and Conformational Transitions of the HIV Protease

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