Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1

Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling

(2012) Francesca Spyrakis et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

(2011) Victor M. Anisimov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydration Free Energies Using Semiempirical Quantum Mechanical Hamiltonians and a Continuum Solvent Model with Multiple Atomic-Type Parameters

(2011) Victor M. Anisimov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural characterization of BRCT–tetrapeptide binding interactions

(2010) Prem Raj B. Joseph et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Molecular Basis of BACH1/FANCJ Recognition by TopBP1 in DNA Replication Checkpoint Control

(2010) Charles Chung Yun Leung et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands

(2010) Jindřich Fanfrlík et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of the Structures and Peptide Binding Specificities of the BRCT Domains of MDC1 and BRCA1

(2010) Stephen J. Campbell et al.   STRUCTURE

Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

(2009) Victor M. Anisimov et al.   CHEMPHYSCHEM

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Importance of Dispersion and Electron Correlation in ab Initio Protein Folding

(2009) Xiao He et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Protein−Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects

(2009) Pär Söderhjelm et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Empirically corrected DFT and semi-empirical methods for non-bonding interactions

(2009) Michael E. Foster et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Evidence for Direct Interactions between the BRCT Domains of Human BRCA1 and a Phospho-peptide from Human ACC1†

(2008) Yang Shen et al.   BIOCHEMISTRY

Docking and High Throughput Docking: Successes and the Challenge of Protein Flexibility

(2008) Claudio Cavasotto et al.   Current Computer-Aided Drug Design

Is Quantum Mechanics Necessary for Predicting Binding Free Energy?

(2008) Ting Zhou et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Dynamics—Solvated Interaction Energy Studies of Protein–Protein Interactions: The MP1–p14 Scaffolding Complex

(2008) Qizhi Cui et al.   JOURNAL OF MOLECULAR BIOLOGY

Application of the PM6 method to modeling proteins

(2008) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Assessing the Role of Polarization in Docking

(2008) Christopher J. R. Illingworth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Phosphorylation of Liver X Receptor   Selectively Regulates Target Gene Expression in Macrophages

(2008) I. P. Torra et al.   MOLECULAR AND CELLULAR BIOLOGY