Related references
Note: Only part of the references are listed.Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties
Praew Thansandote et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2015)
Computational Analysis of CRTh2 receptor antagonist: A Ligand-based CoMFA and CoMSIA approach
Sathya Babu et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2015)
Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods
S. Suresh et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)
Molecular structure, spectroscopic (FTIR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO-LUMO analysis of 2,4-difluoroacetophenone
S. Jeyavijayan
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)
In silico analysis reveals the anti-malarial potential of quinolinyl chalcone derivatives
Mahalakshmi Thillainayagam et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2015)
Effects of charging and polarization on molecular conduction via the source-sink potential method
Randall S. Dumont
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE (2014)
Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity
Bahareh Honarparvar et al.
CHEMICAL REVIEWS (2014)
Synthesis and Search for Design Principles of New Electron Accepting Polymers for All-Polymer Solar Cells
In Hwan Jung et al.
CHEMISTRY OF MATERIALS (2014)
Impact of Stereospecific Intramolecular Hydrogen Bonding on Cell Permeability and Physicochemical Properties
Bjorn Over et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
Proline N-oxides: modulators of the 3D conformation of linear peptides through NO-turns
Majid D. Farahani et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2014)
Rational design and synthesis of an orally bioavailable peptide guided by NMR amide temperature coefficients
Conan K. Wang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
QSAR analysis on tacrine-related acetylcholinesterase inhibitors
Kai Y. Wong et al.
JOURNAL OF BIOMEDICAL SCIENCE (2014)
Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes
Tsung-Yi Lin et al.
JOURNAL OF MOLECULAR MODELING (2013)
RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT
K. Hatua et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2013)
Improvement of enzymatic stability and intestinal permeability of deuterohemin-peptide conjugates by specific multi-site N-methylation
Qing-Guang Dong et al.
AMINO ACIDS (2012)
β-turn tendency in N-methylated peptides with dehydrophenylalanine residue: DFT study
Aneta Buczek et al.
BIOPOLYMERS (2012)
The impact of carbon-hydrogen bond dissociation energies on the prediction of the cytochrome P450 mediated major metabolic site of drug-like compounds
Kurt L. M. Drew et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2012)
Therapeutic peptides FOREWORD
Fernando Albericio et al.
FUTURE MEDICINAL CHEMISTRY (2012)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms
Michael Mananghaya et al.
JOURNAL OF NANOMATERIALS (2012)
Probing Hyperconjugation Experimentally with the Conformational Deuterium Isotope Effect
Kyle T. Greenway et al.
JOURNAL OF ORGANIC CHEMISTRY (2012)
Theoretical study on the molecular electronic properties of salicylic acid derivatives as anti-inflammatory drugs
E. Mousavinezhad Sarasia et al.
JOURNAL OF STRUCTURAL CHEMISTRY (2012)
Rational Design of Proteolytically Stable, Cell-Permeable Peptide-Based Selective Mcl-1 Inhibitors
Avinash Muppidi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Intestinal Permeability of Cyclic Peptides: Common Key Backbone Motifs Identified
Johannes G. Beck et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Raman Microspectroscopic and Dynamic Vapor Sorption Characterization of Hydration in Collagen and Dermal Tissue
Qihong Zhang et al.
BIOPOLYMERS (2011)
Substituent and Solvent Effects on the Structural Bioactivity and Anticancer Characteristic of Catechin as a Bioactive Constituent of Green Tea
M. Monajjemi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)
The Effect of Multiple N-Methylation on Intestinal Permeability of Cyclic Hexapeptides
Oded Ovadia et al.
MOLECULAR PHARMACEUTICS (2011)
Theoretical study of solvent effect on NMR shielding tensors of luciferin derivatives
Elham Mousavinezhad Sarasia et al.
PHYSICS AND CHEMISTRY OF LIQUIDS (2011)
In vitro ADMET and physicochemical investigations of poly-N-methylated peptides designed to inhibit Aβ aggregation
Partha Pratim Bose et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2010)
Design and study of peptide-based inhibitors of amylin cytotoxicity
Karen Muthusamy et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)
The Impact of Amino Acid Side Chain Mutations in Conformational Design of Peptides and Proteins
Burkhardt Laufer et al.
CHEMISTRY-A EUROPEAN JOURNAL (2010)
Solubility and pKa of select pharmaceuticals in water, ethanol, and 1-octanol
Urszula Domanska et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2010)
Hyperconjugation in adjacent OO bonds: Remarkable odd/even effects
Marilia Martins-Costa et al.
CHEMICAL PHYSICS LETTERS (2009)
Poly-N-methylated Amyloid β-Peptide (Aβ) C-Terminal Fragments Reduce Aβ Toxicity in Vitro and in Drosophila melanogaster
Partha Pratim Bose et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
Can N-methylated amino acids serve as substitutes for prolines in conformational design of cyclic pentapeptides?
Burkhardt Laufer et al.
JOURNAL OF PEPTIDE SCIENCE (2009)
The partial charge of the nitrogen atom in peptide bonds
E. James Milner-White
PROTEIN SCIENCE (2009)
Improving oral bioavailability of peptides by multiple N-methylation: Somatostatin analogues
Eric Biron et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Designing peptide inhibitors for oligomerization and toxicity of Alzheimer's β-amyloid peptide
Brian M. Austen et al.
BIOCHEMISTRY (2008)
Structure-activity relationship and metabolic stability studies of backbone cyclization and N-methylation of melanocortin peptides
Yaniv Linde et al.
BIOPOLYMERS (2008)
N-Methyl Scanning Mutagenesis Generates Protease-Resistant G Protein Ligands with Improved Affinity and Selectivity
Stephen V. Fiacco et al.
CHEMBIOCHEM (2008)
Conformational preference and potential templates of N-methylated cyclic pentaalanine peptides
Jayanta Chatterjee et al.
CHEMISTRY-A EUROPEAN JOURNAL (2008)
Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis (I): Quantum chemical, topographic, and topological descriptors
Enrique Molina et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
N-Methyldehydroamino acids promote a configuration cis of N-methylamide bond
Dawid Siodlak et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)
Benchmarking the reliability of QikProp. Correlation between experimental and predicted values
Leukothea Ioakimidis et al.
QSAR & COMBINATORIAL SCIENCE (2008)
Peptide-based immunotherapy of experimental autoimmune encephalomyelitis without anaphylaxis
Melanie D. Leech et al.
EUROPEAN JOURNAL OF IMMUNOLOGY (2007)
Multiple N-methylation by a designed approach enhances receptor selectivity
Jayanta Chatterjee et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
Acidity, lipophilicity, solubility, absorption, and polar surface area of some ACE inhibitors
M. Remko
CHEMICAL PAPERS (2007)
Amide resonance correlates with a breadth of C-N rotation barriers
Carl R. Kemnitz et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Effects of chain length and N-methylation on a cation-pi interaction in a beta-hairpin peptide
Robert M. Hughes et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
LAPP mimic blocks A beta cytotoxic self-assembly: Cross-suppression of amyloid toxicity of A beta and IAPP suggests a molecular link between Alzheimer's disease and type II diabetes
Li-Mei Yan et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
A density functional that accounts for medium-range correlation energies in organic chemistry
Yan Zhao et al.
ORGANIC LETTERS (2006)
N-methylated cyclic pentaalanine peptides as template structures
Jayanta Chatterjee et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Structure-activity relationship study of flavone compounds with anti-HIV-1 integrase activity: A density functional theory study
J. Lameira et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2006)
Resonance structures of the amide bond: The advantages of planarity
Jon I. Mujika et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
N-methylated peptide inhibitors of β-amyloid aggregation and toxicity.: Optimization of the inhibitor structure
Nicoleta Kokkoni et al.
BIOCHEMISTRY (2006)
A density functional study of flavonoid compounds with anti-HIV activity
J. Lameira et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2006)
Adding selectivity to antimicrobial peptides:: Rational design of a multidomain peptide against Pseudomonas spp.
R Eckert et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2006)
Investigation of cis/trans ratios of peptide bonds in AVP analogues containing N-methylphenylaianine enantiomers
E Sikorska et al.
JOURNAL OF PEPTIDE SCIENCE (2006)
Peptide, peptidomimetic and small-molecule drug discovery targeting HIV-1 host-cell attachment and entry through gp120, gp41, CCR5 and CXCR4
WM Kazmierski et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2006)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Inhibition of NAPP amyloid-fibril formation and apoptotic cell death by a designed hIAPP amyloid-core-containing hexapeptide
M Tatarek-Nossol et al.
CHEMISTRY & BIOLOGY (2005)
Influence of N-methylation on a cation-π interaction produces a remarkably stable β-hairpin peptide
RM Hughes et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Current strategies used to enhance the paracellular transport of therapeutic polypeptides across the intestinal epithelium
N Salamat-Miller et al.
INTERNATIONAL JOURNAL OF PHARMACEUTICS (2005)
Cis/trans conformational equilibrium across the N-methylphenylalanine2-N-methylphenylalanine3 peptide bond of arginine vasopressin analogs
E Trzepalka et al.
JOURNAL OF PEPTIDE RESEARCH (2004)
A fast photoswitch for minimally perturbed peptides:: Investigation of the trans→cis photoisomerization of N-methylthioacetamide
J Helbing et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
N- and Cα-methylation in biologically active peptides:: Synthesis, structural and functional aspects
S Sagan et al.
CURRENT MEDICINAL CHEMISTRY (2004)
Structures and excited states of extended and folded mono-, di-, and tri-N-arylbenzamides
FD Lewis et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-L-alanine-N′-methylamide.: An exploratory ab initio study
I Bágyi et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Structure-activity relationships of de novo designed cyclic antimicrobial peptides based on gramicidin S
DL Lee et al.
BIOPOLYMERS (2003)
Prediction and application in QSPR of aqueous solubility of sulfur-containing aromatic esters using GA-based MLR with quantum descriptors
CS Yin et al.
WATER RESEARCH (2002)
Conformational states of the cell-penetrating peptide penetratin when interacting with phospholipid vesicles:: effects of surface charge and peptide concentration
M Magzoub et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2002)
Molecular properties that influence the oral bioavailability of drug candidates
DF Veber et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Ab initio mechanistic study of the protection of alcohols and amines with anhydrides
HG Kruger
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2002)
Structure-based design and study of non-amyloidogenic, double N-methylated IAPP amyloid core sequences as inhibitors of IAPP amyloid formation and cytotoxicity
A Kapurniotu et al.
JOURNAL OF MOLECULAR BIOLOGY (2002)
Differential activities of decapeptide agonists of human C5a:: the conformational effects of backbone N-methylation
SM Vogen et al.
INTERNATIONAL IMMUNOPHARMACOLOGY (2001)
ElogDoct:: A tool for lipophilicity determination in drug discovery.: 2.: Basic and neutral compounds
F Lombardo et al.
JOURNAL OF MEDICINAL CHEMISTRY (2001)
Transport characteristics of peptides and peptidomimetics:: I.: N-methylated peptides as substrates for the oligopeptide transporter and P-glycoprotein in the intestinal mucosa
J Gao et al.
JOURNAL OF PEPTIDE RESEARCH (2001)
Density functional calculations of methyllithium, t-butyllithium, and phenyllithium oligomers:: Effect of hyperconjugation on conformation
O Kwon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Inhibition of toxicity in the β-amyloid peptide fragment β-(25-35) using N-methylated derivatives -: A general strategy to prevent amyloid formation
E Hughes et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2000)
Correlation found between the HOMO-LUMO energy separation and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenes
J Aihara
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)