Results 1 to 10 of about 88,982 (340)

Intramolecular Force Mapping at Room Temperature. [PDF]

ACS Nano, 2023
Acquisition of dense, three-dimensional, force fields with intramolecular resolution via noncontact atomic force microscopy (NC-AFM) has yielded enormous progress in our ability to characterize molecular and two-dimensional materials at the atomic scale. To date, intramolecular force mapping has been performed exclusively at cryogenic temperatures, due
Brown T, Blowey PJ, Henry J, Sweetman A.
europepmc   +5 more sources

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 other (e.g., "high"). Numerous strategies have been devised to mitigate this issue.
Hudson PS, Boresch S, Rogers DM, Woodcock HL.   +3 more
europepmc   +7 more sources

The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol. [PDF]

Molecules
n-Octanol and related ether alcohols are studied via molecular dynamics (MD) simulations using the two classical all-atom force fields OPLS-AA and CHARMM. The ether alcohols studied possess one ether functionality separated by varying n carbon atoms from
Hoffmann MM, Smith TN, Buntkowsky G.
europepmc   +2 more sources

Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]

Zeitschrift für Naturforschung A, 1972
Abstract The orbital valence force field (OVFF), and the Urey-Bradley force field (UBFF) have been employed to calculate the force constants for six molecules and ions (AlCl4 -, AlBr4 -, AlI4 -, Til4 - , Os16O4 , and Os18O4).
B. Srivastava, A. K. Dublish, Animesh Pandey, A. K. Mithal   +3 more
openalex   +3 more sources

Intramolecular Force Contrast and Dynamic Current-Distance Measurements at Room Temperature [PDF]

Physical Review Letters, 2015
Scanning probe microscopy can be used to probe the internal atomic structure of flat organic molecules. This technique requires an unreactive tip and has, until now, been demonstrated only at liquid helium and liquid nitrogen temperatures. We demonstrate intramolecular and intermolecular force contrast at room temperature on PTCDA molecules adsorbed on
Ferdinand Huber, Sonia Matencio, Alfred J. Weymouth, Carmen Ocal, Esther Barrena, Franz J. Gießibl   +5 more
openalex   +4 more sources

FRET Visualization of High Mechanosensation of von Willebrand Factor to Hydrodynamic Force. [PDF]

Biosensors (Basel)
von Willebrand factor (vWF) is a large glycoprotein in the circulation system, which senses hydrodynamic force at vascular injuries and then recruits platelets in assembling clots.
Ouyang M, Gao Y, Zhou B, Guo J, Lei L, Wang Y, Deng L.   +6 more
europepmc   +2 more sources

Intramolecular Force Field of Some Tetrahedral Thio and Seleno Anions [PDF]

Zeitschrift für Naturforschung A, 1974
Abstract The orbital valence force field (OVFF) and the Urey- Bradley force field (UBFF) have been employed to evaluate the force constants of thio and seleno anions of VA, VB, VIB and VIIB group atoms of the periodic table. These constants were utilized to examine the relative strength of chemical bonds in isoelectronic sequences ...
Nitish K. Sanyal, Parvez Ahmad
openalex   +3 more sources

Q-model of electrode reactions: altering force constants of intramolecular vibrations

Physical Chemistry Chemical Physics, 2018
Vibrational force constants of molecules can be altered in electrode reactions. A theory is formulated accounting for such effects in terms of non-parabolic free energy surfaces.
Dmitry V. Matyushov, Marshall D. Newton
openalex   +5 more sources

Effect of Shear and pH on Heat-Induced Changes in Faba Bean Proteins [PDF]

Foods
Commercially relevant processing conditions, including protein concentration, pH and shearing and their impact on the solubility, heat stability, and secondary structure of faba bean proteins (FBPIs), were studied.
Yu R, Huppertz T, Vasiljevic T.
europepmc   +2 more sources

Intramolecular proton transfer reaction dynamics using machine-learned ab initio potential energy surfaces

Machine Learning: Science and Technology, 2023
Hydrogen bonding interactions, which are central to various physicochemical processes, are investigated in the present study using ab initio -based machine learning potential energy surfaces.
Shampa Raghunathan, Sai Ajay Kashyap Nakirikanti   +1 more
doaj   +1 more source