Quantum mechanical methods for drug design
T Zhou, D Huang, A Caflisch - Current topics in medicinal …, 2010 - ingentaconnect.com
Quantum mechanical (QM) methods are becoming popular in computational drug design
and development mainly because high accuracy is required to estimate (relative) binding …
and development mainly because high accuracy is required to estimate (relative) binding …
Oligo(N‐alkoxy glycines): Trans substantiating peptoid conformations
Peptoid oligomers possess many desirable attributes as bioactive peptidomimetic agents,
including their ease of synthesis, chemical diversity, and capability for molecular recognition …
including their ease of synthesis, chemical diversity, and capability for molecular recognition …
A Computational Characterization of Boron− Oxygen Multiple Bonding in HN CH− CH CH− NH− BO
JD Larkin, KL Bhat, GD Markham… - The Journal of …, 2008 - ACS Publications
Structures, relative energies, and bonding characteristics for various conformers of 3-imino-
N-(oxoboryl) prop-1-en-1-amine, HN CH− CH CH− NH− BO, and the corresponding …
N-(oxoboryl) prop-1-en-1-amine, HN CH− CH CH− NH− BO, and the corresponding …
The B (OH)− NH analog is a surrogate for the amide bond (CO− NH) in peptides: an ab initio study
AK Malde, SA Khedkar… - Journal of Chemical Theory …, 2007 - ACS Publications
The conformational preferences of N-methyl-methylboronamide (NMB), a B (OH)− NH
analog of the amide CO− NH in natural peptides, have been investigated at the Hartree …
analog of the amide CO− NH in natural peptides, have been investigated at the Hartree …
Isosteres of peptides: boron analogs as dipolar forms of α‐amino acids–a theoretical study
AK Malde, SA Khedkar… - Journal of Physical …, 2007 - Wiley Online Library
Modification of peptides to produce peptidomimetics is of great interest, with the aim of
designing potent, selective, and metabolically stable analogs having certain conformational …
designing potent, selective, and metabolically stable analogs having certain conformational …
The− BF–NH–link as a peptide-bond surrogate
S Mathieu, G Trinquier - The Journal of Physical Chemistry B, 2012 - ACS Publications
A new peptidomimetic is proposed, resulting from substitution of the C O carbonyl group by
a B–F bond at the amide linkage. The effects of such chemical alteration are theoretically …
a B–F bond at the amide linkage. The effects of such chemical alteration are theoretically …
Exploring Unconventional Hydrogen Bonding in Boron-Dipyrromethene Derivatives Through Quantum-Mechanical Studies
MAS Shaikh, TK Khan - Available at SSRN 4813620 - papers.ssrn.com
Boron-dipyrromethenes (BODIPYs) have received great interest in the scientific community
owing to their remarkable spectral, chemical, biochemical, pharmaceutical and biophysical …
owing to their remarkable spectral, chemical, biochemical, pharmaceutical and biophysical …