Quantitative NMR Interpretation without Reference
Journal of Analytical Methods in Chemistry, 2022 As has been documented numerous times over the years, nuclear magnetic resonance (NMR) experiments are intrinsically quantitative. Still, quantitative NMR methods have not been widely adopted or largely introduced into pharmacopoeias.
Priscila Ivo Rubim de Santana +3 more
doaj +1 more source
Optimizing molecular models through force-field parameterization via the efficient combination of modular program packages [PDF]
, 2022 S.53-77A central goal of molecular simulations is to predict physical or chemical properties such that costly and elaborate experiments can be minimized. The reliable generation of molecular models is a critical issue to do so.
Krämer, Andreas +5 more
core +1 more source
Developing Predictive Molecular Maps of Human Disease through Community-based Modeling [PDF]
, 2011 The failure of biology to identify the molecular causes of disease has led to disappointment in the rate of development of new medicines. By combining the power of community-based modeling with broad access to large datasets on a platform that promotes ...
Solveig K. Sieberts +16 more
core +2 more sources
Special Issue: "Advanced Research on Molecular Modeling of Protein Structure and Functions". [PDF]
Int J Mol SciRecent developments in computer technologies, software and methods have made molecular modeling a powerful tool in experimental studies of biomolecular systems, and in their rational modification [...
Khrenova MG.
europepmc +2 more sources
Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations [PDF]
, 2008 The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to
GILORMINI, Pierre +2 more
core +1 more source
Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)?
Journal of Enzyme Inhibition and Medicinal Chemistry, 2022 Despite a huge effort by the scientific community to determine the animal reservoir of SARS-CoV-2, which led to the identification of several SARS-CoV-2-related viruses both in bats and in pangolins, the origin of SARS-CoV-2 is still not clear. Recently,
Matteo Pavan +3 more
doaj +1 more source
Journal of Chemical Theory and Computation, 2015 Nanodiscs are discoloidal protein-lipid particles that self-assemble from a mixture of lipids and membrane scaffold proteins. They form a highly soluble membrane mimetic that closely resembles a native-like lipid environment, unlike micelles. Nanodiscs are widely used for experimental studies of membrane proteins.
Iwona, Siuda, D Peter, Tieleman
openaire +2 more sources
Molecular modeling and QSAR studies of a set of indole and benzimidazole derivatives as H(4) receptor antagonists [PDF]
, 2010 Histamine is an important biogenic amine, which acts with a group of four G-protein coupled receptors (GPCRs), namely H(1) to H(4) (H(1)R - H(4)R) receptors.
BRANDT, Carlos A. +7 more
core +1 more source
Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles
Beilstein Journal of Nanotechnology, 2014 The geometric and electronic structure of the MIL-47(V) metal-organic framework (MOF) is investigated by using ab initio density functional theory (DFT) calculations.
Danny E. P. Vanpoucke +4 more
doaj +1 more source
Translational stem cell therapy: vascularized skin grafts in skin repair and regeneration
Journal of Translational Medicine, 2021 The skin is made up of a plethora of cells arranged in multiple layers with complex and intricate vascular networks, creating a dynamic microenvironment of cells-to-matrix interactions.
Qian Hua Phua +2 more
doaj +1 more source