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The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties

Journal of computational chemistry, 2014-10, Vol.35 (28), p.2076-2086

2014

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Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces

The Journal of chemical physics, 2021-03, Vol.154 (12), p.124703-124703

2021

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Evaluation of Rotary Reactor Model Performance to Removal Turbidity from Aqueous Environments by Electrocoagulation Method

Muhandisī bihdāsht-i muḥīṭ (Online), 2020-02, Vol.7 (2), p.195-210

2020

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Why Can Hydrogen Sulfide Permeate Cell Membranes?

Journal of the American Chemical Society, 2014-10, Vol.136 (43), p.15111-15113

2014

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Surface ID: a geometry-aware system for protein molecular surface comparison

Bioinformatics (Oxford, England), 2023-04, Vol.39 (4)

2023

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A novel Hv1 inhibitor reveals a new mechanism of inhibition of a voltage-sensing domain

The Journal of general physiology, 2021-09, Vol.153 (9), p.1

2021

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Solvation of Hydrogen Sulfide in Liquid Water and at the Water–Vapor Interface Using a Polarizable Force Field

The journal of physical chemistry. B, 2014-02, Vol.118 (5), p.1373-1380

2014

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Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of π‑Hydrogen Bonding for Surfaces in Humid Environments

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (50), p.10592-10599

2020

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A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO2

Chemical science (Cambridge), 2019-03, Vol.10 (10), p.2906-2914

2019

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QM/MM Simulations of Mg and Zn Solvation

Biophysical journal, 2014-01, Vol.106 (2), p.405a-405a

2014

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Understanding the Membrane Permeability of Hydrogen Sulfide through Molecular Dynamics Simulations using a Polarizable Force Field

Biophysical journal, 2014-01, Vol.106 (2), p.41a-41a

2014

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Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO2 Surfaces

Environmental science & technology, 2021-05, Vol.55 (10), p.6623-6630

2021

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What Is the Driving Force behind the Adsorption of Hydrophobic Molecules on Hydrophilic Surfaces?

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.468-473

2019

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HIFs: New arginine mimic inhibitors of the Hv1 channel with improved VSD-ligand interactions

The Journal of general physiology, 2021-09, Vol.153 (9), p.1

2021

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CodonBERT large language model for mRNA vaccines

Genome research, 2024-07, Vol.34 (7), p.1027-1035

2024

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A Drude Polarizable Model for Liquid Hydrogen Sulfide

The journal of physical chemistry. B, 2013-05, Vol.117 (17), p.5222-5229

2013

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Rationally Designed Proton Channel Inhibitors Reveal a Druggable Pocket in a Voltage-sensing Domain

Biophysical journal, 2020-02, Vol.118 (3), p.111a-111a

2020

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Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO 2 Surfaces

Environmental science & technology, 2021-05, Vol.55 (10), p.6623-6630

2021

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Representations of lipid nanoparticles using large language models for transfection efficiency prediction

Bioinformatics (Oxford, England), 2024-07, Vol.40 (7)

2024

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Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO 2 : Implications of π-Hydrogen Bonding for Surfaces in Humid Environments

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (50), p.10592-10599

2020

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QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions

Canadian journal of chemistry, 2013-07, Vol.91 (7), p.552-558

2013

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Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4226-4237

2020

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A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO2† †Electronic supplementary information (ESI) available: Supplementary information contains a table with mode assignments for limonene adsorbed on SiO2, additional information on the surface coverage calculation and two additional figures. The first figure (Fig. S1) is of the H(silica)–C radial distribution functions computed for the sp3 and sp2 carbon atoms calculated for th

Chemical science (Cambridge), 2019-01, Vol.10 (10), p.2906-2914

2019

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Multi-Microsecond Molecular Dynamics Simulations of the HV1 Proton Channel

Biophysical journal, 2016-02, Vol.110 (3), p.282a-283a

2016

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A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO 2

Chemical science (Cambridge), 2019-03, Vol.10 (10), p.2906-2914

2019

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The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties

Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces

Evaluation of Rotary Reactor Model Performance to Removal Turbidity from Aqueous Environments by Electrocoagulation Method

Why Can Hydrogen Sulfide Permeate Cell Membranes?

Surface ID: a geometry-aware system for protein molecular surface comparison

A novel Hv1 inhibitor reveals a new mechanism of inhibition of a voltage-sensing domain

Solvation of Hydrogen Sulfide in Liquid Water and at the Water–Vapor Interface Using a Polarizable Force Field

Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of π‑Hydrogen Bonding for Surfaces in Humid Environments

A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO2

QM/MM Simulations of Mg and Zn Solvation

Understanding the Membrane Permeability of Hydrogen Sulfide through Molecular Dynamics Simulations using a Polarizable Force Field

Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO2 Surfaces

What Is the Driving Force behind the Adsorption of Hydrophobic Molecules on Hydrophilic Surfaces?

HIFs: New arginine mimic inhibitors of the Hv1 channel with improved VSD-ligand interactions

CodonBERT large language model for mRNA vaccines

A Drude Polarizable Model for Liquid Hydrogen Sulfide

Rationally Designed Proton Channel Inhibitors Reveal a Druggable Pocket in a Voltage-sensing Domain

Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO 2 Surfaces

Representations of lipid nanoparticles using large language models for transfection efficiency prediction

Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO 2 : Implications of π-Hydrogen Bonding for Surfaces in Humid Environments

QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions

Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis

Multi-Microsecond Molecular Dynamics Simulations of the HV1 Proton Channel

A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO 2

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