Related references
Note: Only part of the references are listed.Gabedit-A Graphical User Interface for Computational Chemistry Softwares
Abdul-Rahman Allouche
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
BACE-1 hydroxyethylamine inhibitors using novel edge-to-face interaction with Arg-296
Brian Clarke et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)
Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: Structure-activity relationship of P2′ substituents
Anh P. Truong et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)
Ligand Affinities Estimated by Quantum Chemical Calculations
Par Soderhjelm et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Fragment-guided approach to incorporating structural information into a CoMFA study: BACE-1 as an example
Livia Barros Salum et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies
Prabu Manoharan et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor
Ashish Pandey et al.
MOLECULAR DIVERSITY (2010)
Second generation of BACE-1 inhibitors part 3: Towards non hydroxyethylamine transition state mimetics
Nicolas Charrier et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2009)
Second generation of BACE-1 inhibitors. Part 1: The need for improved pharmacokinetics
Nicolas Charrier et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2009)
Second generation of BACE-1 inhibitors part 2: Optimisation of the non-prime side substituent
Nicolas Charrier et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2009)
Application of the PM6 method to modeling proteins
James J. P. Stewart
JOURNAL OF MOLECULAR MODELING (2009)
Calculation of Protein-Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
Par Soderhjelm et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Design, Synthesis and Docking Studies of Hydroxyethylamine and Hydroxyethylsulfide BACE-1 Inhibitors
Luca Rizzi et al.
PROTEIN AND PEPTIDE LETTERS (2009)
BACE-1 inhibitors part 3: Identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells
Paul Beswick et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2008)
BACE-1 inhibitors Part 1: Identification of novel hydroxy ethylamines (HEAs)
Brian Clarke et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2008)
BACE-1 inhibitors part 2: Identification of hydroxy ethylamines (HEAs) with reduced peptidic character
Brian Clarke et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2008)
To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers
Jiande Gu et al.
CHEMICAL PHYSICS LETTERS (2008)
β-secretase as a therapeutic target for Alzheimer's disease
Arun K. Ghosh et al.
NEUROTHERAPEUTICS (2008)
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
Haydee Valdes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Karl Pearson's theoretical errors and the advances they inspired
Stephen M. Stigler
STATISTICAL SCIENCE (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
James J. P. Stewart
JOURNAL OF MOLECULAR MODELING (2007)
Oral administration of a potent and selective non-peptidic BACE-1 inhibitor decreases β-cleavage of amyloid precursor protein and amyloid-β production in vivo
Ishrut Hussain et al.
JOURNAL OF NEUROCHEMISTRY (2007)
A computational study of the protein-ligand interactions in CDK2 inhibitors:: Using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity
Jans H. Alzate-Morales et al.
BIOPHYSICAL JOURNAL (2007)
Assigning the protonation states of the key aspartates in β-secretase using QM/MM X-ray structure refinement
Ning Yu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Virtual screening for β-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228
T Polgár et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Efficient evaluation of binding free energy using continuum electrostatics solvation
D Huang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Modeling the protonation states of the catalytic aspartates in β-secretase
R Rajamani et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
HIV protease inhibition: Limited recent progress and advances in understanding current pitfalls
F Rodriguez-Barrios et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2004)
Determination of the active site protonation state of β-secretase from molecular dynamics simulation and docking experiment:: Implications for structure-based inhibitor design
H Park et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Semi-empirical studies of substituent effects on the ionization of bicyclooctane carboxylic acids and quinuclidines
HDY Riega et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2003)
β-Secretase (BACE) as a drug target for alzheimer's disease
R Vassar
ADVANCED DRUG DELIVERY REVIEWS (2002)
Transport characteristics of peptides and peptidomimetics:: II.: Hydroxyethylamine bioisostere-containing peptidomimetics as substrates for the oligopeptide transporter and P-glycoprotein in the intestinal mucosa
J Gao et al.
JOURNAL OF PEPTIDE RESEARCH (2001)