A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.6b00614
Abstract: Reducing internal strain energy in small molecules is critical for designing potent drugs. Quantum mechanical (QM) and molecular mechanical (MM) methods are often used to estimate these energies. In an effort to determine which methods… read more here.
Keywords: energy; molecular mechanical; estimate; strain energy ... See more keywords
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01125
Abstract: In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges… read more here.
Keywords: force field; hybrid quantum; molecular mechanical; polarization ... See more keywords
Molecular and mechanical factors contributing to ductus arteriosus patency and closure
Sign Up to like & getrecommendations! Published in 2019 at "Congenital Heart Disease"
DOI: 10.1111/chd.12714
Abstract: Regulation of the ductus arteriosus, an essential fetal vessel connecting the pulmonary artery and aorta, is complex. Failure of this vessel to close after birth may result in a persistent left-to-right shunt through the patent… read more here.
Keywords: patency; ductus; closure; molecular mechanical ... See more keywords
The Molecular and Mechanical Characteristics of Biomimetic Composite Dental Materials Composed of Nanocrystalline Hydroxyapatite and Light-Cured Adhesive
Sign Up to like & getrecommendations! Published in 2022 at "Biomimetics"
DOI: 10.3390/biomimetics7020035
Abstract: The application of biomimetic strategies and nanotechnologies (nanodentology) has led to numerous innovations and provided a considerable impetus by creating a new class of modern adhesion restoration materials, including different nanofillers. An analysis of the… read more here.
Keywords: light cured; molecular mechanical; nano chap; cured adhesive ... See more keywords