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Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.3277-3286

Wang, Junmei

2020

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Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

Journal of chemical information and modeling, 2011-01, Vol.51 (1), p.69-82

2011

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Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

Journal of computational chemistry, 2011-04, Vol.32 (5), p.866-877

2011

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Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

The journal of physical chemistry. B, 2013-07, Vol.117 (28), p.8408-8421

2013

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A fast and high-quality charge model for the next generation general AMBER force field

The Journal of chemical physics, 2020-09, Vol.153 (11), p.114502-114502

2020

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Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

Journal of computational chemistry, 2011-12, Vol.32 (16), p.3505-3519

2011

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High-resolution crystal structure of the human CB1 cannabinoid receptor

Nature (London), 2016-12, Vol.540 (7634), p.602-606

2016

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Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations

Journal of chemical information and modeling, 2012-05, Vol.52 (5), p.1199-1212

2012

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General Copper-Catalyzed Transformations of Functional Groups from Arylboronic Acids in Water

Chemistry : a European journal, 2011-05, Vol.17 (20), p.5652-5660

2011

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Identification and characterization of HAK/KUP/KT potassium transporter gene family in barley and their expression under abiotic stress

BMC genomics, 2021-05, Vol.22 (1), p.317-317, Article 317

2021

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Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of PHF6 Peptide of Tau Protein

Journal of chemical theory and computation, 2021-10, Vol.17 (10), p.6458-6471

2021

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Cryo-EM Structure of the Human Cannabinoid Receptor CB2-Gi Signaling Complex

Cell, 2020-02, Vol.180 (4), p.645-654.e13

2020

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Novel MscL agonists that allow multiple antibiotics cytoplasmic access activate the channel through a common binding site

PloS one, 2020-01, Vol.15 (1), p.e0228153-e0228153

2020

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Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.1440-1452

2019

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Hierarchically porous hydrangea-like In2S3/In2O3 heterostructures for enhanced photocatalytic hydrogen evolution

Journal of colloid and interface science, 2021-04, Vol.587, p.876-882

2021

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Anchoring Black Phosphorus Nanoparticles onto ZnS Porous Nanosheets: Efficient Photocatalyst Design and Charge Carrier Dynamics

ACS applied materials & interfaces, 2020-02, Vol.12 (7), p.8157-8167

2020

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Recent advances on aqueous solubility prediction

Combinatorial chemistry & high throughput screening, 2011-06, Vol.14 (5), p.328

2011

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Crystal structure of the human sterol transporter ABCG5/ABCG8

Nature (London), 2016-05, Vol.533 (7604), p.561-564

2016

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Automatic atom type and bond type perception in molecular mechanical calculations

Journal of molecular graphics & modelling, 2006-10, Vol.25 (2), p.247-260

2006

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Drug and Drug Candidate Building Block Analysis

Journal of chemical information and modeling, 2010-01, Vol.50 (1), p.55-67

2010

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P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape

PLoS computational biology, 2014-07, Vol.10 (7), p.e1003729

2014

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Polarization effects in molecular mechanical force fields

Journal of physics. Condensed matter, 2009-08, Vol.21 (33), p.333102-333102 (21)

2009

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Emerging opportunities of using large language models for translation between drug molecules and indications

Scientific reports, 2024-05, Vol.14 (1), p.10738-10738, Article 10738

2024

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Comparative transcriptome and tolerance mechanism analysis in the two contrasting wheat (Triticum aestivum L.) cultivars in response to drought and salinity stresses

Plant growth regulation, 2021-05, Vol.94 (1), p.101-114

2021

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Whole genome sequencing of skull-base chordoma reveals genomic alterations associated with recurrence and chordoma-specific survival

Nature communications, 2021-02, Vol.12 (1), p.757-757, Article 757

2021

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Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

A fast and high-quality charge model for the next generation general AMBER force field

Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

High-resolution crystal structure of the human CB1 cannabinoid receptor

Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations

General Copper-Catalyzed Transformations of Functional Groups from Arylboronic Acids in Water

Identification and characterization of HAK/KUP/KT potassium transporter gene family in barley and their expression under abiotic stress

Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of PHF6 Peptide of Tau Protein

Cryo-EM Structure of the Human Cannabinoid Receptor CB2-Gi Signaling Complex

Novel MscL agonists that allow multiple antibiotics cytoplasmic access activate the channel through a common binding site

Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer

Hierarchically porous hydrangea-like In2S3/In2O3 heterostructures for enhanced photocatalytic hydrogen evolution

Anchoring Black Phosphorus Nanoparticles onto ZnS Porous Nanosheets: Efficient Photocatalyst Design and Charge Carrier Dynamics

Recent advances on aqueous solubility prediction

Crystal structure of the human sterol transporter ABCG5/ABCG8

Automatic atom type and bond type perception in molecular mechanical calculations

Drug and Drug Candidate Building Block Analysis

P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape

Polarization effects in molecular mechanical force fields

Emerging opportunities of using large language models for translation between drug molecules and indications

Comparative transcriptome and tolerance mechanism analysis in the two contrasting wheat (Triticum aestivum L.) cultivars in response to drought and salinity stresses

Whole genome sequencing of skull-base chordoma reveals genomic alterations associated with recurrence and chordoma-specific survival

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