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

Computational Studies of Difference in Binding Modes of Peptide and Non-Peptide Inhibitors to MDM2/MDMX Based on Molecular Dynamics Simulations

(2012) Jianzhong Chen et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

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

Origin of Decrease in Potency of Darunavir and Two Related Antiviral Inhibitors against HIV-2 Compared to HIV-1 Protease

(2012) Parimal Kar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interaction of I50V Mutant and I50L/A71V Double Mutant HIV-Protease with Inhibitor TMC114 (Darunavir): Molecular Dynamics Simulation and Binding Free Energy Studies

(2012) Biswa Ranjan Meher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular modeling and molecular dynamics simulation studies on pyrrolopyrimidine-based α-helix mimetic as dual inhibitors of MDM2 and MDMX

(2011) Shao-Yong Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Insight into mechanism of small molecule inhibitors of the MDM2–p53 interaction: Molecular dynamics simulation and free energy analysis

(2011) Jianzhong Chen et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

High affinity interaction of the p53 peptide-analogue with human Mdm2 and Mdmx

(2010) Anna Czarna et al.   CELL CYCLE

Differential binding of p53 and nutlin to MDM2 and MDMX: Computational studies

(2010) Thomas Leonard Joseph et al.   CELL CYCLE

Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery

(2010) Grzegorz M. Popowicz et al.   CELL CYCLE

A computational analysis of the binding model of MDM2 with inhibitors

(2010) Guodong Hu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular Dynamics Simulations on the Mechanism of Transporting Methylamine and Ammonia by Ammonium Transporter AmtB

(2010) Jinan Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Constant-pH Molecular Dynamics Simulations Reveal a β-Rich Form of the Human Prion Protein

(2010) Sara R. R. Campos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Novel Pyrrolopyrimidine-Based α-Helix Mimetics: Cell-Permeable Inhibitors of Protein−Protein Interactions

(2010) Ji Hoon Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

D-peptide inhibitors of the p53-MDM2 interaction for targeted molecular therapy of malignant neoplasms

(2010) M. Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure-based Design of High Affinity Peptides Inhibiting the Interaction of p53 with MDM2 and MDMX

(2009) Jason Phan et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Insights into the functional role of protonation states in the HIV-1 protease-BEA369 complex: molecular dynamics simulations and free energy calculations

(2009) Jianzhong Chen et al.   JOURNAL OF MOLECULAR MODELING

Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation

(2009) Jianzhong Chen et al.   JOURNAL OF MOLECULAR MODELING

The role of dynamic conformational ensembles in biomolecular recognition

(2009) David D Boehr et al.   Nature Chemical Biology

Structural basis for high-affinity peptide inhibition of p53 interactions with MDM2 and MDMX

(2009) M. Pazgier et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction to Reactivate p53 Function: A Novel Approach for Cancer Therapy

(2008) Sanjeev Shangary et al.   Annual Review of Pharmacology and Toxicology

Selectivity of Neutral/Weakly Basic P1 Group Inhibitors of Thrombin and Trypsin by a Molecular Dynamics Study

(2008) Emilia L. Wu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantum Mechanical Studies of Residue-Specific Hydrophobic Interactions in p53−MDM2 Binding

(2008) Yun Ding et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Temporal activation of p53 by a specific MDM2 inhibitor is selectively toxic to tumors and leads to complete tumor growth inhibition

(2008) S. Shangary et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular Dynamics Simulations of Hemoglobin A in Different States and Bound to DPG: Effector-Linked Perturbation of Tertiary Conformations and HbA Concerted Dynamics

(2007) Monique Laberge et al.   BIOPHYSICAL JOURNAL