Electrostatic mechanism of V600E mutation-induced B-Raf constitutive activation in colorectal cancer: molecular implications for the selectivity difference between type-I and type-II inhibitors

In silico-in vitro discovery of untargeted kinase–inhibitor interactions from kinase-targeted therapies: A case study on the cancer MAPK signaling pathway

(2018) Li Meng et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Molecular mechanism of D816X mutation-induced c-Kit activation and -mediated inhibitor resistance in gastrointestinal stromal tumor

(2018) Haohai Jiang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Targeting Self-Binding Peptides as a Novel Strategy To Regulate Protein Activity and Function: A Case Study on the Proto-oncogene Tyrosine Protein Kinase c-Src

(2017) Zhengya Bai et al.   Journal of Chemical Information and Modeling

AMMOS2: a web server for protein–ligand–water complexes refinement via molecular mechanics

(2017) Céline M. Labbé et al.   NUCLEIC ACIDS RESEARCH

Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAFV600E Conformation

(2016) Michael Grasso et al.   ACS Chemical Biology

B-Raf Inhibition in the Clinic: Present and Future

(2016) Warren Fiskus et al.   Annual Review of Medicine

Identification and Characterization of Small-Molecule Inhibitors to Selectively Target the DFG-in over the DFG-out Conformation of the B-Raf Kinase V600E Mutant in Colorectal Cancer

(2016) Huixiang Yao et al.   ARCHIV DER PHARMAZIE

A randomized assessment of adding the kinase inhibitor lestaurtinib to first-line chemotherapy for FLT3-mutated AML

(2016) Steven Knapper et al.   BLOOD

A two-step binding mechanism for the self-binding peptide recognition of target domains

(2016) Chao Yang et al.   Molecular BioSystems

A Novel RAF Kinase Inhibitor with DFG-Out-Binding Mode: High Efficacy in BRAF-Mutant Tumor Xenograft Models in the Absence of Normal Tissue Hyperproliferation

(2016) I. C. Waizenegger et al.   MOLECULAR CANCER THERAPEUTICS

Classification of small molecule protein kinase inhibitors based upon the structures of their drug-enzyme complexes

(2016) Robert Roskoski   PHARMACOLOGICAL RESEARCH

Molecular Docking to Identify Associations Between Drugs and Class I Human Leukocyte Antigens for Predicting Idiosyncratic Drug Reactions

(2015) Heng Luo et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Structural modeling of HLA-B*1502/peptide/carbamazepine/T-cell receptor complex architecture: implication for the molecular mechanism of carbamazepine-induced Stevens-Johnson syndrome/toxic epidermal necrolysis

(2015) Peng Zhou et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Self-Binding Peptides: Folding or Binding?

(2015) Chao Yang et al.   Journal of Chemical Information and Modeling

The Effect of a Widespread Cancer-Causing Mutation on the Inactive to Active Dynamics of the B-Raf Kinase

(2015) Kristen A. Marino et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

RAF inhibitors that evade paradoxical MAPK pathway activation

(2015) Chao Zhang et al.   NATURE

PyTMs: a useful PyMOL plugin for modeling common post-translational modifications

(2014) Andreas Warnecke et al.   BMC BIOINFORMATICS

Indirect Readout in Protein-Peptide Recognition: A Different Story from Classical Biomolecular Recognition

(2014) Hua Yu et al.   Journal of Chemical Information and Modeling

Mutatomics analysis of the systematic thermostability profile of Bacillus subtilis lipase A

(2014) Feifei Tian et al.   JOURNAL OF MOLECULAR MODELING

Structural and energetic insights into the intermolecular interaction among human leukocyte antigens, clinical hypersensitive drugs and antigenic peptides

(2014) Chao Yang et al.   MOLECULAR SIMULATION

Targeting BRAF mutant metastatic colorectal cancer: clinical implications and emerging therapeutic strategies

(2014) Jeanne Tie et al.   Targeted Oncology

What are the ideal properties for functional food peptides with antihypertensive effect? A computational peptidology approach

(2013) Peng Zhou et al.   FOOD CHEMISTRY

Biomacromolecular quantitative structure–activity relationship (BioQSAR): a proof-of-concept study on the modeling, prediction and interpretation of protein–protein binding affinity

(2013) Peng Zhou et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

BRAF mutations in melanoma and colorectal cancer: A single oncogenic mutation with different tumour phenotypes and clinical implications

(2012) F. Sclafani et al.   CRITICAL REVIEWS IN ONCOLOGY HEMATOLOGY

Revised AMBER Parameters for Bioorganic Phosphates

(2012) T. Steinbrecher et al.   Journal of Chemical Theory and Computation

Identification of a Novel Family of BRAFV600E Inhibitors

(2012) Jie Qin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Characterization of PDZ domain–peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses

(2011) Feifei Tian et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors: A structural analysis of the binding interactions of Gleevec®, Nexavar®, and BIRB-796

(2010) Justin Dietrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma

(2010) Gideon Bollag et al.   NATURE

Type-II Kinase Inhibitor Docking, Screening, and Profiling Using Modified Structures of Active Kinase States

(2008) Irina Kufareva et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity

(2008) J. Tsai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA