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List of works by Tingjun Hou

A 3D structure database of components from Chinese traditional medicinal herbs

scientific article

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

scientific article published on 8 February 2018

A magic drug target: Androgen receptor

scientific article published on 19 December 2018

A novel PI3K inhibitor PIK-C98 displays potent preclinical activity against multiple myeloma

scientific article

A novel small molecule agent displays potent anti-myeloma activity by inhibiting the JAK2-STAT3 signaling pathway

scientific article published on 22 January 2016

A rule-based algorithm for automatic bond type perception

scientific article published on 31 October 2012

A unified drug-target interaction prediction framework based on knowledge graph and recommendation system

scientific article published on 22 November 2021

A virtual screen identified C96 as a novel inhibitor of phosphatidylinositol 3-kinase that displays potent preclinical activity against multiple myeloma in vitro and in vivo

scientific article

ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images

scientific article published on 25 February 2022

ADME evaluation in drug discovery. 1. Applications of genetic algorithms to the prediction of blood-brain partitioning of a large set of drugs

scientific article published on 18 December 2002

ADME evaluation in drug discovery. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniques

scientific article published on 25 March 2011

ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules?

scientific article published in March 2007

ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification

scientific article published on January 2007

ADME evaluation in drug discovery. 8. The prediction of human intestinal absorption by a support vector machine

scientific article published on 12 October 2007

ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints

scientific article published on 16 May 2011

ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches

scientific article published on 5 July 2016

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches.

scientific article published on 16 October 2017

ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches

scientific article published on 05 November 2019

ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

scientific article published on 09 June 2017

ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB): a comprehensive database of pharmacokinetic and toxic properties for drugs

scientific article

ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage

scientific article (publication date: 2 April 2012)

ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates

scientific article

ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

scientific article published on 05 March 2020

ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

scientific article (publication date: 2016)

ARIH1 signaling promotes anti-tumor immunity by targeting PD-L1 for proteasomal degradation

scientific article published on 20 April 2021

Absorption, Distribution, Metabolism, Excretion, and Toxicity Evaluation in Drug Discovery. 14. Prediction of Human Pregnane X Receptor Activators by Using Naive Bayesian Classification Technique

scientific article published on 12 December 2014

Accelerated conformational entropy calculations using graphic processing units

scientific article published in August 2013

Advances in computationally modeling human oral bioavailability

scientific article

Advances in the development of Rho-associated protein kinase (ROCK) inhibitors

scientific article published on 25 September 2013

Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations

scientific article published in September 2017

Allosite: a method for predicting allosteric sites ⬇️

scientific article published on July 9, 2013

An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model

scientific article published on 24 November 2004

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

scientific article published on September 22, 2011

Aqueous solubility prediction based on weighted atom type counts and solvent accessible surface areas

scientific article

Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility

scientific article published on 29 September 2014

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models

scientific article published on 8 July 2013

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.

scientific article

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring.

scientific article published on 10 September 2014

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

Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexes

scholarly article by Fu Chen published in September 2018

Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes

scientific article published on 01 May 2019

Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations

scientific article

Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions

scientific article published on 27 August 2019

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking

scientific article published on 22 July 2016

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

scientific article published on 14 October 2010

Atomistic structures and phase transition of In2Se3 nanowires studied by DFT calculations and synchrotron radiation X-ray diffraction

Automated docking of peptides and proteins by genetic algorithm

B40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study

scientific article

Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods

scientific article published on 26 February 2020

Binding mechanisms of 1,4-dihydropyridine derivatives to L-type calcium channel Cav1.2: a molecular modeling study

scientific article published on 17 December 2015

CaFE: a tool for binding affinity prediction using end-point free energy methods

scientific article

Calculation of the Maxwell stress tensor and the Poisson-Boltzmann force on a solvated molecular surface using hypersingular boundary integrals

scientific article

Characterization of PDZ domain‐peptide interaction interface based on energetic patterns ⬇️

scientific article published on September 17, 2011

Characterization of domain-peptide interaction interface: a case study on the amphiphysin-1 SH3 domain

scientific article published on 3 January 2008

Characterization of domain-peptide interaction interface: a generic structure-based model to decipher the binding specificity of SH3 domains

scientific article

Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models

scientific article published on 9 April 2012

Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

scientific article

Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products

scientific article published on 07 June 2018

Combined strategies in structure-based virtual screening

scientific article published on 29 January 2020

Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations

scientific article published on 06 February 2019

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

scientific article published on 21 April 2017

Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power

scientific article published on 25 April 2016

Computational analysis and prediction of the binding motif and protein interacting partners of the Abl SH3 domain

scientific article

Computational modeling toward understanding agonist binding on dopamine 3.

scientific article published on September 2010

Computational models for predicting substrates or inhibitors of P-glycoprotein

scientific article

Computational simulation of drug delivery at molecular level

scientific article published on January 2010

Concerted movement in pH-dependent gating of FocA from molecular dynamics simulations

scientific article published on 13 July 2012

Conformational analysis of peptides using Monte Carlo simulations combined with the genetic algorithm

Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery

scientific article published on 22 April 2016

Correction: A novel small molecule agent displays potent anti-myeloma activity by inhibiting the JAK2-STAT3 signaling pathway

scientific article published on December 2016

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

scientific article published on 17 February 2021

Current developments of macrophage migration inhibitory factor (MIF) inhibitors

scientific article published on 04 March 2013

Cyproheptadine-induced myeloma cell apoptosis is associated with inhibition of the PI3K/AKT signaling

scientific article published on 18 September 2013

DDInter: an online drug–drug interaction database towards improving clinical decision-making and patient safety

peer reviewed article

DFT study of cobalt porphyrin complex for living radical polymerization of olefins

scholarly article by Huilong Dong et al published December 2012 in Computational and Theoretical Chemistry

DNA-PKcs, a novel functional target of acriflavine, mediates acriflavine's p53-dependent synergistic anti-tumor efficiency with melphalan

scientific article published on 28 September 2016

Density Functional Calculations on Silicon Carbide Nanostructures

scholarly article by Yanfei Zhao et al published 1 November 2012 in Journal of Computational and Theoretical Nanoscience

Derivation of a retinoid X receptor scaffold from peroxisome proliferator-activated receptor gamma ligand 1-Di(1H-indol-3-yl)methyl-4-trifluoromethylbenzene

scientific article published on July 2009

Design, synthesis, and biological evaluation of novel 2-methylpiperazine derivatives as potent CCR5 antagonists

scientific article published on 30 December 2014

Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance

scientific article

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

scientific article published on April 24, 2012

Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities

scientific article published on 20 March 2020

Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures

scientific article published on 24 September 2013

Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability

scientific article published on 10 March 2011

Development of reliable aqueous solubility models and their application in druglike analysis

scientific article

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations

scientific article published on 23 January 2013

Discovery of 3,6-diaryl-1H-pyrazolo[3,4-b]pyridines as potent anaplastic lymphoma kinase (ALK) inhibitors

scientific article published on 01 February 2019

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays

scientific article published on 01 December 2018

Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays

scientific article

Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-Based Virtual Screening

scientific article

Discovery of Rho-kinase inhibitors by docking-based virtual screening

scientific article published on 3 April 2013

Discovery of a benzofuran derivative (MBPTA) as a novel ROCK inhibitor that protects against MPP⁺-induced oxidative stress and cell death in SH-SY5Y cells

scientific article

Discovery of a novel ROCK2 inhibitor with anti-migration effects via docking and high-content drug screening

scientific article

Discovery of a novel neuroprotectant, BHDPC, that protects against MPP+/MPTP-induced neuronal death in multiple experimental models

scientific article

Discovery of novel inhibitors targeting the macrophage migration inhibitory factor via structure-based virtual screening and bioassays

scientific article published on 23 April 2014

Discovery of selective phosphatidylinositol 3-kinase inhibitors to treat hematological malignancies

scientific article published on 06 April 2015

Docking and MD study of histamine H4R based on the crystal structure of H1R.

scientific article published on 23 October 2012

Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

scientific article published on 26 August 2019

Drug and drug candidate building block analysis

scientific article

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines

scientific article published on 27 November 2012

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines

scientific article

Drug-likeness analysis of traditional Chinese medicines: prediction of drug-likeness using machine learning approaches.

scientific article published on 20 September 2012

Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

scholarly article by Xiaohui Yu et al published 28 June 2013 in International Journal of Quantum Chemistry

Effective increasing of optical absorption of TiO2 by introducing trivalent titanium

scholarly article by Yanfei Zhao et al published 29 April 2013 in Applied Physics Letters

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

scientific article published on 25 June 2019

Evaluating the potency of HIV-1 protease drugs to combat resistance

scientific article published in May 2008

Exploring resistance mechanisms of HCV NS3/4A protease mutations to MK5172: insight from molecular dynamics simulations and free energy calculations

scientific article published on 29 July 2015

Exploring the binding mechanisms of MIF to CXCR2 using theoretical approaches

scientific article published on 19 December 2014

Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study

scientific article published on May 2014

Farnesyltransferase and geranylgeranyltransferase I: structures, mechanism, inhibitors and molecular modeling

scientific article

Feasibility of using molecular docking-based virtual screening for searching dual target kinase inhibitors.

scientific article published on 3 April 2013

First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene

First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

Fullerene derivatives act as inhibitors of leukocyte common antigen based on molecular dynamics simulations

scholarly article in RSC Advances, vol. 8 no. 25, 2018

Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models

scientific article published on 30 November 2015

Importance of a crystalline water network in docking-based virtual screening: a case study of BRD4

scientific article published on 08 November 2019

Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALK.

scientific article published on 31 January 2018

Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors

scientific article published on February 2015

Improving the Efficiency of Non-equilibrium Sampling in the Aqueous Environment via Implicit-Solvent Simulations

scientific article published on 15 March 2017

In Silico Exploration for Novel Type-I Inhibitors of Tie-2/TEK: The Performance of Different Selection Strategy in Selecting Virtual Screening Candidates

scientific article (publication date: 23 November 2016)

Influence of Doping Effect on Zinc Oxide by First-Principles Studies

Inhibition of macrophage migration inhibitory factor (MIF) tautomerase activity suppresses microglia-mediated inflammatory responses

scientific article published on 20 August 2016

Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches ⬇️

scientific article published on August 29, 2013

Insight into the Structural Requirements of Narlaprevir-Type Inhibitors of NS3/NS4A Protease Based on HQSAR and Molecular Field Analyses ⬇️

scientific article published on July 1, 2012

Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations

scientific article published on 19 September 2013

MORT: a powerful foundational library for computational biology and CADD.

scientific article published on 27 June 2014

Macrophage migration inhibitory factor (MIF) inhibitor, Z-590 suppresses cartilage destruction in adjuvant-induced arthritis via inhibition of macrophage inflammatory activation

scientific article published on 15 February 2018

Mapping the binding site of a large set of quinazoline type EGF-R inhibitors using molecular field analyses and molecular docking studies

scientific article

Mechanism of graphene oxide as an enzyme inhibitor from molecular dynamics simulations

scientific article published on 15 May 2014

Modeling compound-target interaction network of traditional Chinese medicines for type II diabetes mellitus: insight for polypharmacology and drug design

scientific article published on 26 June 2013

Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics

scientific article published in January 2002

Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance

scientific article published on 15 February 2007

Molecular principle of the cyclin-dependent kinase selectivity of 4-(thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile derivatives revealed by molecular modeling studies.

scientific article published on 21 December 2015

Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches

scientific article published on 3 April 2013

Monolayer germanium monochalcogenides (GeS/GeSe) as cathode catalysts in nonaqueous Li-O2 batteries.

scientific article published on 27 July 2017

Morphology and Performance of Polymer Solar Cell Characterized by DPD Simulation and Graph Theory

scientific article

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

scientific article published on 19 October 2021

New Born radii deriving method for Generalized Born model

scientific article published in January 2005

New Ti-decorated B40 fullerene as a promising hydrogen storage material

scientific article published on 6 May 2015

New Use for an Old Drug: Inhibiting ABCG2 with Sorafenib ⬇️

scientific article published on May 16, 2012

On the detection of functionally coherent groups of protein domains with an extension to protein annotation

scientific article

Optimal parameters for morphology of bulk heterojunction solar cells from simulations

Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning

scientific article published on 24 December 2021

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

scientific article (publication date: July 2014)

Platelet Aggregation Pathway Network-Based Approach for Evaluating Compounds Efficacy ⬇️

scientific article published on April 4, 2013

Predicting drug resistance of the HIV-1 protease using molecular interaction energy components

scientific article published on March 2009

Prediction of binding affinities between the human amphiphysin-1 SH3 domain and its peptide ligands using homology modeling, molecular dynamics and molecular field analysis

scientific article

Prediction of binding sites of peptide recognition domains: an application on Grb2 and SAP SH2 domains

scientific article

Prediction of human clearance based on animal data and molecular properties

scientific article

Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns

scientific article published on 4 April 2017

Prediction of peptides binding to the PKA RIIalpha subunit using a hierarchical strategy

scientific article

Proteome-wide Detection of Abl1 SH3-binding Peptides by Integrating Computational Prediction and Peptide Microarray ⬇️

scientific article published on October 24, 2011

PySmash: Python package and individual executable program for representative substructure generation and application

scientific article published in 2021

Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models

Recent Advances in Protein-Protein Docking

scientific article

Recent Advances on Aqueous Solubility Prediction ⬇️

scientific article published on June 1, 2011

Recent Developments in Computational Prediction of hERG Blockage ⬇️

scientific article published on January 1, 2013

Recent advances in computational prediction of drug absorption and permeability in drug discovery

scientific article published on January 2006

Recent development and application of virtual screening in drug discovery: an overview

scientific article published on January 2004

Recent developments of in silico predictions of intestinal absorption and oral bioavailability

scientific article published on June 2009

Recent developments of in silico predictions of oral bioavailability

scientific article published on June 2011

Reliability of Docking-Based Virtual Screening for GPCR Ligands with Homology Modeled Structures: A Case Study of the Angiotensin II Type I Receptor

scientific article published on 17 October 2018

Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

scientific article

Selectivity and activation of dopamine D3R from molecular dynamics

article

Semiconducting Graphene on Silicon from First-Principles Calculations

scientific article

Some basic data structures and algorithms for chemical generic programming

scientific article

Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery

scientific article published on 27 August 2019

Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays

scientific article published on 30 March 2020

Structural Diversity of Ligand-Binding Androgen Receptors Revealed by Microsecond Long Molecular Dynamics Simulations and Enhanced Sampling

scientific article

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches ⬇️

scientific article published on May 24, 2013

Structure-Activity Relationships and Anti-inflammatory Activities of N-Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors

scientific article published on 19 August 2015

Structure-Based Development of Antagonists for Chemokine Receptor CXCR4

article

Structure-Based Drug Design and Identification of H2O-Soluble and Low Toxic Hexacyclic Camptothecin Derivatives with Improved Efficacy in Cancer and Lethal Inflammation Models in Vivo

article

Structure-based design of peptides against G3BP with cytotoxicity on tumor cells

scientific article

Structure-based development of antagonists for chemokine receptor CXCR4.

scientific article published on March 2013

Studies on the Interactions between β2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations

article

Synthesis and antiproliferative evaluation of 2-hydroxylated (E)-stilbenes

scientific article

Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis

scientific article published on 10 January 2020

Targeting phosphatidylinositol 3-kinase gamma (PI3Kγ): Discovery and development of its selective inhibitors

scientific article published on 10 December 2020

The Influence of Defects on Mo-Doped TiO2 by First-Principles Studies

The Tricyclic Antidepressant Amitriptyline Inhibits d-Cyclin Transactivation and Induces Myeloma Cell Apoptosis by Inhibiting Histone Deacetylases: In Vitro and In Silico Evidence ⬇️

scientific article published on January 10, 2011

The antiparasitic clioquinol induces apoptosis in leukemia and myeloma cells by inhibiting histone deacetylase activity

scientific article published on 10 October 2013

The application of in silico drug-likeness predictions in pharmaceutical research

scientific article published on 07 February 2015

The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance

scientific article published on 23 January 2014

The flexibility of P-glycoprotein for its poly-specific drug binding from molecular dynamics simulations

article

The identification of novel cyclic AMP-dependent protein kinase anchoring proteins using bioinformatic filters and peptide arrays

scientific article published on 29 November 2010

The mechanism of proton translocation in respiratory complex I from molecular dynamics.

scientific article

The selective interaction between silica nanoparticles and enzymes from molecular dynamics simulations

scientific article

The structures and properties of Si/SiO2 core/shell quantum dots studied by density-functional tight-binding calculations

Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase ⬇️

scientific article published on October 2, 2012

Theoretical studies on beta and delta isoform-specific binding mechanisms of phosphoinositide 3-kinase inhibitors.

scientific article published on 16 December 2013

Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design ⬇️

scientific article published on October 1, 2013

Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions

scientific article published in 2023

Transport of nucleosides in the vcCNT facilitated by sodium gradients from molecular dynamics simulations

scientific article published on 30 May 2013

Two-dimensional germanium monochalcogenide photocatalyst for water splitting under ultraviolet, visible to near-infrared light.

scientific article published in June 2017

Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations

article

Unidirectional peristaltic movement in multisite drug binding pockets of AcrB from molecular dynamics simulations.

scientific article published in October 2012

Using Hierarchical Virtual Screening To Combat Drug Resistance of the HIV-1 Protease

scientific article published on 16 June 2015

When modern technology meets ancient traditional chinese medicine

scientific article published on 19 February 2015

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