Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching. [PDF]
J Chem Theory Comput, 2018 The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief among them is the lack of overlap, i.e., ensembles generated at one level of theory (e.g., “low”) not being good approximations of ensembles at the
Hudson PS +3 more
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Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces [PDF]
, 2021 Hydrogen bonding interactions central to various physicochemical processes are investigated in the present study using ab initio-based machine learning potential energy surfaces.
Shampa, Raghunathan
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Force-Modulated C–C Reductive Elimination from Nickel Bis(polyfluorophenyl) Complexes [PDF]
, 2023 We have analyzed the rate of C(sp2)–C(sp2) reductive elimination from nickel(II) bis(2,4,6-trifluorophenyl) complexes (P–P)Ni(2,4,6-C6H2F3)2 containing either MeOBiPhep (3a) or a macrocyclic bisphosphine ligand (3b–3e) as a function of force applied to ...
Ross A. Widenhoefer +7 more
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Semi-Interpenetrating Polymer Networks Based on N-isopropylacrylamide and 2-acrylamido-2-methylpropane Sulfonic Acid for Intramolecular Force-Compensated Sensors [PDF]
, 2021 Stimulus-responsive hydrogels are swellable polymers that take up a specific volume depending on a measured variable present in solution. Hydrogel-based chemical sensors make use of this ability by converting the resulting swelling pressure, which ...
Binder, Simon +3 more
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Intramolecular Proton Transfer in the Isomerization of Hydroxyacetone: A Detailed Characterization Based on Reaction Force Analysis and the Bond Fragility Spectrum [PDF]
, 2020 The mechanism of isomerization of hydroxyacetone to 2-hydroxypropanal is studied within the framework of reaction force analysis at the M06-2X/6-311++G(d,p) level of theory.
Wallace, Derricotte, Huiet, Joseph
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Vibrational Assignments and Intramolecular Force Field of Trimethylaluminum [PDF]
Bulletin of the Chemical Society of Japan, 1965 Abstract A vacuum infrared cell for reactive or intermediate species has been devised by the use of polyethylene sheets as optical windows. The infrared spectra in the 4000–3100cm−1, 2500–1500 cm−1, 1250–750 cm−1 and 700–65 cm−1 regions can be measured with this liquid cell.
Teiichiro Ogawa +2 more
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Theoretical analysis of dynamic force spectroscopy experiments on ligand-receptor complexes [PDF]
, 2004 Raible M, Evstigneev M, Reimann P, Bartels FW, Ros R. Theoretical analysis of dynamic force spectroscopy experiments on ligand-receptor complexes. Journal of Biotechnology.
Evstigneev, Mykhaylo ; https://orcid.org/ +4 more
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Development of an Electron-Atom Compton Scattering Apparatus Using a Picosecond Pulsed Electron Gun
Atoms, 2021 An apparatus has been developed for electron-atom Compton scattering experiments that can employ a pulsed laser and a picosecond pulsed electron beam in a pump-and-probe scheme. The design and technical details of the apparatus are described. Furthermore,
Yuichi Tachibana +3 more
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Role of the central cations in the mechanical unfolding of DNA and RNA G-quadruplexes. [PDF]
, 2015 Cations are known to mediate diverse interactions in nucleic acids duplexes but they are critical in the arrangement of four-stranded structures. Here, we use all-atom molecular dynamics simulations with explicit solvent to analyse the mechanical ...
Bergues-Pupo, AE +25 more
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Simulation of borosilicate glasses with non-constant force field molecular dynamics
Chimica Techno Acta, 2018 In this study the simulation of microscopical behavior of borosilicate glasses was conducted with non-constant force field molecular dynamics. The suggested model consists of classical pair potentials in the Buckingham form, long range Coulomb ...
Anton A. Raskovalov
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