Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson–Boltzmann surface area calculations

Targeting SVCT for enhanced drug absorption: Synthesis and in vitro evaluation of a novel vitamin C conjugated prodrug of saquinavir

(2011) Shuanghui Luo et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Decomposing the Energetic Impact of Drug Resistant Mutations in HIV-1 Protease on Binding DRV

(2010) Yufeng Cai et al.   Journal of Chemical Theory and Computation

Fifteen years of HIV Protease Inhibitors: raising the barrier to resistance

(2009) Annemarie M.J. Wensing et al.   ANTIVIRAL RESEARCH

Synthesis and evaluation of 3′-azido-2′,3′-dideoxypurine nucleosides as inhibitors of human immunodeficiency virus

(2009) Hong-wang Zhang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

In SilicoDrug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino Acids

(2009) Serdar Durdagi et al.   Journal of Chemical Information and Modeling

Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives

(2009) O. Loboda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Substrate Binding Mechanism of HIV-1 Protease from Explicit-Solvent Atomistic Simulations

(2009) Fabio Pietrucci et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment

(2009) Robert Zaleśny et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development and biological evaluation of C60 fulleropyrrolidine-thalidomide dyad as a new anti-inflammation agent

(2008) Sheng-Tung Huang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Buckminsterfullerene’s (C60) Octanol−Water Partition Coefficient (Kow) and Aqueous Solubility

(2008) Chad T. Jafvert et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Relating sequence evolution of HIV1-protease to its underlying molecular mechanics

(2008) K. Hamacher   GENE

Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases

(2008) Ileana Stoica et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polymer–Fullerene Composite Solar Cells

(2007) Barry C. Thompson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Preparation of C60-based active esters and coupling of C60 moiety to amines or alcohols

(2007) Hiroki Tsumoto et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

(2007) Leukothea Ioakimidis et al.   Quantitative structure-activity relationships & combinatorial science

Rapid structural fluctuations of the free HIV protease flaps in solution: Relationship to crystal structures and comparison with predictions of dynamics calculations

(2002) Darón I. Freedberg et al.   PROTEIN SCIENCE