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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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Agency Selling or Reselling? Channel Structures in Electronic Retailing

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

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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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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DeepDDG: Predicting the Stability Change of Protein Point Mutations Using Neural Networks

Journal of chemical information and modeling, 2019-04, Vol.59 (4), p.1508-1514

2019

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HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models

Journal of chemical information and modeling, 2022-04, Vol.62 (8), p.1830-1839

2022

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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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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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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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Store Within a Store

Journal of marketing research, 2010-08, Vol.47 (4), p.748-763

2010

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Implications of Revenue Models and Technology for Content Moderation Strategies

Marketing science (Providence, R.I.), 2022-07, Vol.41 (4), p.831-847

2022

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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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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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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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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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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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Successive Open Innovation Contests and Incentives: Winner‐Take‐All or Multiple Prizes?

The Journal of product innovation management, 2018-07, Vol.35 (4), p.492-517

2018

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DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein-Ligand Interaction Prediction

Molecules (Basel, Switzerland), 2023-06, Vol.28 (12), p.4691

2023

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Protein–Ligand Empirical Interaction Components for Virtual Screening

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1793-1806

2017

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Effect of Strong Electric Field on the Conformational Integrity of Insulin

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (39), p.8942-8952

2014

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Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network Potential

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (30), p.6587-6595

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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Biosynthesis of eriodictyol in citrus waster by endowing P450BM3 activity of naringenin hydroxylation

Applied microbiology and biotechnology, 2024-12, Vol.108 (1), p.84-84, Article 84

2024

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Shape Control and Associated Magnetic Properties of Spinel Cobalt Ferrite Nanocrystals

Journal of the American Chemical Society, 2004-05, Vol.126 (19), p.6164-6168

2004

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HobPre: accurate prediction of human oral bioavailability for small molecules

Journal of cheminformatics, 2022-01, Vol.14 (1), p.1-1, Article 1

2022

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

Agency Selling or Reselling? Channel Structures in Electronic Retailing

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

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

DeepDDG: Predicting the Stability Change of Protein Point Mutations Using Neural Networks

HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models

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

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

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

Store Within a Store

Implications of Revenue Models and Technology for Content Moderation Strategies

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

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

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

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

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

Successive Open Innovation Contests and Incentives: Winner‐Take‐All or Multiple Prizes?

DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein-Ligand Interaction Prediction

Protein–Ligand Empirical Interaction Components for Virtual Screening

Effect of Strong Electric Field on the Conformational Integrity of Insulin

Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network Potential

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

Biosynthesis of eriodictyol in citrus waster by endowing P450BM3 activity of naringenin hydroxylation

Shape Control and Associated Magnetic Properties of Spinel Cobalt Ferrite Nanocrystals

HobPre: accurate prediction of human oral bioavailability for small molecules

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