Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

Replica Exchange Monte Carlo Simulation of Human Serum Albumin–Catechin Complexes

(2014) Yunqi Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2014) Xuwen Wang et al.   Molecular BioSystems

A conformational analysis of mouse Nalp3 domain structures by molecular dynamics simulations, and binding site analysis

(2014) Bikash R. Sahoo et al.   Molecular BioSystems

Repurposing of Kinase Inhibitors to Target c-Abl as Potential Therapeutics for Alzheimer’s Disease

(2014) Qingzhang Zhu et al.   Journal of Pharmaceutical Innovation

On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin

(2013) Dorothee Liebschner et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings

(2013) Jianzhong Chen et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Comparison of Three Amyloid Assembly Inhibitors: The Sugar scyllo-Inositol, the Polyphenol Epigallocatechin Gallate, and the Molecular Tweezer CLR01

(2012) Sharmistha Sinha et al.   ACS Chemical Neuroscience

Protonation-state determination in proteins using high-resolution X-ray crystallography: effects of resolution and completeness

(2012) S. J. Fisher et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Insight Derived from Molecular Dynamics Simulation into Substrate-Induced Changes in Protein Motions of Proteinase K

(2012) Yan Tao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

Coffee and tea consumption and risk of lung cancer: A dose–response analysis of observational studies

(2012) Yaopeng Wang et al.   LUNG CANCER

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

(2011) Tingjun Hou et al.   BIOINFORMATICS

Epigallocatechin 3-gallate Binds to Human Salivary α-Amylase with Complex Hydrogen Bonding Interactions

(2011) Jee-Young Lee et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Structural Perspective on the Direct Inhibition Mechanism of EGCG on Mammalian Histidine Decarboxylase and DOPA Decarboxylase

(2011) M. Victoria Ruiz-Pérez et al.   Journal of Chemical Information and Modeling

The Flavanol (−)-Epigallocatechin 3-Gallate Inhibits Amyloid Formation by Islet Amyloid Polypeptide, Disaggregates Amyloid Fibrils, and Protects Cultured Cells against IAPP-Induced Toxicity

(2010) Fanling Meng et al.   BIOCHEMISTRY

Molecular property-affinity relationship of flavanoids and flavonoids for HSA in vitro

(2010) Jianbo Xiao et al.   MOLECULAR NUTRITION & FOOD RESEARCH

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

(2010) François-Yves Dupradeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Binding affinity of tea catechins for HSA: Characterization by high-performance affinity chromatography with immobilized albumin column

(2009) Takeshi Ishii et al.   MOLECULAR NUTRITION & FOOD RESEARCH

High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations

(2009) Noriaki Okimoto et al.   PLoS Computational Biology

Green Tea Catechins and Cardiovascular Health: An Update

(2008) Pon Anandh Babu et al.   CURRENT MEDICINAL CHEMISTRY

Protective role of tea catechins on erythrocytes subjected to oxidative stress during human aging

(2008) Pawan Kumar Maurya et al.   NATURAL PRODUCT RESEARCH

EGCG redirects amyloidogenic polypeptides into unstructured, off-pathway oligomers

(2008) Dagmar E Ehrnhoefer et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY