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Catalysis

Working Paper

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

Alex Chew, Shengli Jiang, Weiqi Zhang, Victor Zavala, Reid Van Lehn

Version 2 posted 04 May 2020

796

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Theoretical and Computational Chemistry

Working Paper

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

Shiyi Qin, Tianyi Jin, Reid Van Lehn, Victor Zavala

Version 2 posted 09 April 2021

1,732

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Chemical Engineering and Industrial Chemistry

Working Paper

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Alexander Smith, Spencer Runde, Alex Chew, Atharva Kelkar, Utkarsh Maheshwari, Reid Van Lehn, Victor Zavala

Version 2 posted 01 November 2022

1,066

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Nanoscience

Working Paper

Influence of Branched Ligand Architectures on Nanoparticle Interactions with Lipid Bilayers

Carlos Huang-Zhu, Reid Van Lehn

Version 1 posted 20 September 2024

62

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Chemical Engineering and Industrial Chemistry

Working Paper

Identifying Green Solvent Mixtures for Bioproduct Separation Using Bayesian Experimental Design

Shiyi Qin, Surajudeen Omolabake, Aminata Diaby, Jianping Li, Leonardo Gonzalez, Christopher Holland, Victor Zavala, Shannon Stahl, Reid Van Lehn

Version 1 posted 06 September 2024

143

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Biological and Medicinal Chemistry

Working Paper

Machine Learning-Driven Discovery of Highly Selective Antifungal Peptides Containing Non-Canonical β-Amino Acids

Douglas Chang, Joshua Richardson, Myung-Ryul Lee, David Lynn, Sean Palecek, Reid Van Lehn

Version 1 posted 04 October 2024

154

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Physical Chemistry

Working Paper

Mechanistic and thermodynamic characterization of dynamic topology in an unassembled transmembrane protein

ByungUk Park, Reid Van Lehn

Version 1 posted 10 September 2024

64

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Physical Chemistry

Working Paper

Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

Atharva Kelkar, Bradley Dallin, Reid Van Lehn

Version 1 posted 03 August 2021

326

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Theoretical and Computational Chemistry

Working Paper

Free Energy Analysis of Peptide-Induced Pore Formation in Lipid Membranes by Bridging Atomistic and Coarse-Grained Simulations

Joshua Richardson, Reid Van Lehn

Version 1 posted 20 May 2024

312

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Theoretical and Computational Chemistry

Working Paper

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Shiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid Van Lehn, Victor Zavala

Version 2 posted 23 September 2022

1,784

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17 results in Reid Van Lehn in Authors: Reid Van Lehn

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

Predicting Critical Micelle Concentrations for Surfactants using Graph Convolutional Neural Networks

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Influence of Branched Ligand Architectures on Nanoparticle Interactions with Lipid Bilayers

Identifying Green Solvent Mixtures for Bioproduct Separation Using Bayesian Experimental Design

Machine Learning-Driven Discovery of Highly Selective Antifungal Peptides Containing Non-Canonical β-Amino Acids

Mechanistic and thermodynamic characterization of dynamic topology in an unassembled transmembrane protein

Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

Free Energy Analysis of Peptide-Induced Pore Formation in Lipid Membranes by Bridging Atomistic and Coarse-Grained Simulations

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

17 results in Authors: Reid Van Lehn