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End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

Chemical reviews, 2019-08, Vol.119 (16), p.9478-9508

2019

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Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein–Ligand Binding Free Energy

Journal of the American Chemical Society, 2016-05, Vol.138 (17), p.5722-5728

2016

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Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation

Nature communications, 2020-11, Vol.11 (1), p.5713-5713, Article 5713

2020

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ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (2), p.683-691

2020

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Encephalitis as a neurological complication of COVID‐19: A systematic review and meta‐analysis of incidence, outcomes, and predictors

European journal of neurology, 2021-10, Vol.28 (10), p.3491-3502

2021

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Accurate and Efficient Calculation of Protein–Protein Binding Free Energy-Interaction Entropy with Residue Type-Specific Dielectric Constants

Journal of chemical information and modeling, 2019-01, Vol.59 (1), p.272-281

2019

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Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (21), p.14450-14460

2018

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An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein-ligand binding affinity

Nanoscale, 2020-05, Vol.12 (19), p.1737-175

2020

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Glial Cells: Role of the Immune Response in Ischemic Stroke

Frontiers in immunology, 2020-02, Vol.11, p.294-294

2020

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DenseCPD: Improving the Accuracy of Neural-Network-Based Computational Protein Sequence Design with DenseNet

Journal of chemical information and modeling, 2020-03, Vol.60 (3), p.1245-1252

2020

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DeepBSPa Machine Learning Method for Accurate Prediction of Protein–Ligand Docking Structures

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2231-2240

2021

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Agency Selling or Reselling? Channel Structures in Electronic Retailing

Management science, 2016-08, Vol.62 (8), p.2259-2280

2016

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Risk Factors for Severe Disease and Efficacy of Treatment in Patients Infected With COVID-19: A Systematic Review, Meta-Analysis, and Meta-Regression Analysis

Clinical infectious diseases, 2020-11, Vol.71 (16), p.2199-2206

2020

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Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3529-3542

2021

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Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations

Nucleic acids research, 2019-07, Vol.47 (13), p.6618-6631

2019

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Turning Trash into Treasure: Additive Free MXene Sediment Inks for Screen‐Printed Micro‐Supercapacitors

Advanced materials (Weinheim), 2020-04, Vol.32 (17), p.e2000716-n/a

2020

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MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3159-3165

2021

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Multifunctional Magnetic Particles for Combined Circulating Tumor Cells Isolation and Cellular Metabolism Detection

Advanced functional materials, 2016-06, Vol.26 (22), p.4016-4025

2016

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Substituent effects on the selectivity of ambimodal [6+4]/[4+2] cycloaddition

Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (12), p.9636-9644

2024

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Flexible piezoelectric nanogenerators using metal-doped ZnO-PVDF films

Sensors and actuators. A. Physical., 2020-04, Vol.305, p.111912, Article 111912

2020

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Microfluidics-enabled rational design of ZnO micro-/nanoparticles with enhanced photocatalysis, cytotoxicity, and piezoelectric properties

Chemical engineering journal (Lausanne, Switzerland : 1996), 2019-12, Vol.378, p.122222, Article 122222

2019

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A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV‑1 Protease Based on Thermodynamic Integration and MM-PBSA Methods

Journal of chemical information and modeling, 2015-09, Vol.55 (9), p.1903-1913

2015

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Fragment Quantum Mechanical Calculation of Proteins and Its Applications

Accounts of chemical research, 2014-09, Vol.47 (9), p.2748-2757

2014

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Computational Alanine Scanning with Interaction Entropy for Protein–Ligand Binding Free Energies

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1772-1780

2018

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Interaction Entropy for Computational Alanine Scanning

Journal of chemical information and modeling, 2017-05, Vol.57 (5), p.1112-1122

2017

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End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein–Ligand Binding Free Energy

Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation

ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations

Encephalitis as a neurological complication of COVID‐19: A systematic review and meta‐analysis of incidence, outcomes, and predictors

Accurate and Efficient Calculation of Protein–Protein Binding Free Energy-Interaction Entropy with Residue Type-Specific Dielectric Constants

Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches

An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein-ligand binding affinity

Glial Cells: Role of the Immune Response in Ischemic Stroke

DenseCPD: Improving the Accuracy of Neural-Network-Based Computational Protein Sequence Design with DenseNet

DeepBSPa Machine Learning Method for Accurate Prediction of Protein–Ligand Docking Structures

Agency Selling or Reselling? Channel Structures in Electronic Retailing

Risk Factors for Severe Disease and Efficacy of Treatment in Patients Infected With COVID-19: A Systematic Review, Meta-Analysis, and Meta-Regression Analysis

Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis

Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations

Turning Trash into Treasure: Additive Free MXene Sediment Inks for Screen‐Printed Micro‐Supercapacitors

MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network

Multifunctional Magnetic Particles for Combined Circulating Tumor Cells Isolation and Cellular Metabolism Detection

Substituent effects on the selectivity of ambimodal [6+4]/[4+2] cycloaddition

Flexible piezoelectric nanogenerators using metal-doped ZnO-PVDF films

Microfluidics-enabled rational design of ZnO micro-/nanoparticles with enhanced photocatalysis, cytotoxicity, and piezoelectric properties

A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV‑1 Protease Based on Thermodynamic Integration and MM-PBSA Methods

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

Computational Alanine Scanning with Interaction Entropy for Protein–Ligand Binding Free Energies

Interaction Entropy for Computational Alanine Scanning

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