Results 1 to 10 of about 90,335 (298)

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
Markus M. Hoffmann, Troy N. Smith, Gerd Buntkowsky   +2 more
doaj   +2 more sources

Intramolecular Force Mapping at Room Temperature. [PDF]

ACS Nano, 2023
Brown T, Blowey PJ, Henry J, Sweetman A.
europepmc   +3 more sources

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

Biosensors
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.
Mingxing Ouyang, Yao Gao, Binqian Zhou, Jia Guo, Lei Lei, Yingxiao Wang, Linhong Deng   +6 more
doaj   +2 more sources

Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching. [PDF]

J Chem Theory Comput, 2018
Hudson PS, Boresch S, Rogers DM, Woodcock HL.   +3 more
europepmc   +3 more sources

Hypertrophic cardiomyopathy mutations Y115H and E497D disrupt the folded-back state of human β-cardiac myosin allosterically [PDF]

Nature Communications
At the molecular level, clinical hypercontractility associated with many hypertrophic cardiomyopathy (HCM)-causing mutations in β-cardiac myosin appears to be driven by their disruptive effect on the energy-conserving, folded-back ‘OFF’-state of myosin ...
Neha Nandwani, Debanjan Bhowmik, Camille Glaser, Matthew Carter Childers, Rama Reddy Goluguri, Aminah Dawood, Michael Regnier, Anne Houdusse, James A. Spudich, Kathleen M. Ruppel   +9 more
doaj   +2 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.
Rui Yu, Thom Huppertz, Todor Vasiljevic
doaj   +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

Exploring Intramolecular Methyl–Methyl Coupling on a Metal Surface for Edge-Extended Graphene Nanoribbons

Organic Materials, 2021
Intramolecular methyl–methyl coupling on Au (111) is explored as a new on-surface protocol for edge extension in graphene nanoribbons (GNRs). Characterized by high-resolution scanning tunneling microscopy, noncontact atomic force microscopy, and Raman ...
Zijie Qiu, Qiang Sun, Shiyong Wang, Gabriela Borin Barin, Bastian Dumslaff, Pascal Ruffieux, Klaus Müllen, Akimitsu Narita, Roman Fasel   +8 more
doaj   +1 more source

Atomistic Simulation of Lysozyme in Solutions Crowded by Tetraethylene Glycol: Force Field Dependence

Molecules, 2022
The behavior of biomolecules in crowded environments remains largely unknown due to the accuracy of simulation models and the limited experimental data for comparison.
Donglin Liu, Yejie Qiu, Qing Li, Haiyang Zhang   +3 more
doaj   +1 more source

Research progress of single molecule force spectroscopy technology based on atomic force microscopy in polymer materials: Structure, design strategy and probe modification

Nano Select, 2021
With the rapid development of polymer materials, the simultaneous acquisition of micro‐nano structure and mesoscopic mechanical properties from the material surface with the transverse resolution of nanoscale has become a hot spot in the research of ...
Shi Li, Xiao Wang, Zhihua Li, Zhenzhu Huang, Shudong Lin, Jiwen Hu, Yuanyuan Tu   +6 more
doaj   +1 more source