Results 61 to 70 of about 9,913,960 (313)

Bias free multiobjective active learning for materials design and discovery

Nature Communications, 2021
Identifying optimal materials in multiobjective optimization problems represents a challenge for new materials design approaches. Here the authors develop an active-learning algorithm to optimize the Pareto-optimal solutions successfully applied to the ...
Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo   +4 more
doaj   +1 more source

Quantum correction for electron transfer rates. Comparison of polarizable versus nonpolarizable descriptions of solvent [PDF]

, 1993
The electron transfer rate constant is treated using the spin-boson Hamiltonian model. The spectral density is related to the experimentally accessible data on the dielectric dispersion of the solvent, using a dielectric continuum approximation.
Marcus, R. A., Song, Xueyu
core   +1 more source

Kirkwood-Buff integrals from molecular simulation

Fluid Phase Equilibria, 2019
The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes.
Noura Dawass, P. Krüger, S. K. Schnell, J. Simon, T. Vlugt   +4 more
semanticscholar   +1 more source

Time after time – circadian clocks through the lens of oscillator theory

FEBS Letters, EarlyView.
Oscillator theory bridges physics and circadian biology. Damped oscillators require external drivers, while limit cycles emerge from delayed feedback and nonlinearities. Coupling enables tissue‐level coherence, and entrainment aligns internal clocks with environmental cues.
Marta del Olmo, Carolin Ector, Hanspeter Herzel   +2 more
wiley   +1 more source

Exploring the efficiency of caprylic acid and quaternary ammonium salt-based deep eutectic solvents for separation of CO2 and H2S from gas mixtures using molecular dynamics simulations and COSMO-RS

Chemical Engineering Journal Advances
In the present study, quaternary ammonium salts (QAS) and caprylic acid based deep eutectic solvents (DES) were employed for the separation of CO2 and H2S from natural gas (NG).
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki, Mohammad Sadegh Avestan   +5 more
doaj   +1 more source

Color Molecular-Dynamics for High Density Matter

, 1999
We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and nuclear/quark ...
A. Bonasera, A. Ono, A. Ono, A. Ono, C. J. Horowitz, C. T. Traxler, D. H. Boal, G. Baym, H. Feldmeier, H. Satz, I. M. Barbour, J. Aichelin, J. Aichelin, J. C. Collins, K. Saito, M. M. Boyce, M. Oka, P. A. M. Guichon, P. H. Damgaad, S. G. Matinyan, T. Maruyama, T. Maruyama, Tetsuo Hatsuda, Toshiki Maruyama, U. Vogl, W. Pöschl, Y. Koike, Y. Koike, Y. Koike   +28 more
core   +1 more source

Molecular simulations of supercapacitors

, 2023
Supercapacitors are energy storage devices with the ability to deliver and store energy at a fast rate. Therefore, they are mainly utilised in applications where a fast response time is required, e.g. regenerative braking systems of vehicles and for balancing the supply and demand of intermittent renewable energy.
openaire   +2 more sources

Sequence determinants of RNA G‐quadruplex unfolding by Arg‐rich regions

FEBS Letters, EarlyView.
We show that Arg‐rich peptides selectively unfold RNA G‐quadruplexes, but not RNA stem‐loops or DNA/RNA duplexes. This length‐dependent activity is inhibited by acidic residues and is conserved among SR and SR‐related proteins (SRSF1, SRSF3, SRSF9, U1‐70K, and U2AF1).
Naiduwadura Ivon Upekala De Silva, Puspa Kunwar, Md Ibnul Rifat Rahman, Joanna Koryo Kwao, Nathan Lehman, Zihan Zhang, Trenton Paul, Claire Cheng, Nicholas Truex, Hui‐Ting Lee, Jun Zhang   +10 more
wiley   +1 more source

Machine learning analysis of molecular dynamics properties influencing drug solubility

Scientific Reports
Solubility is critical in drug discovery and development, as it significantly influences a medication’s bioavailability and therapeutic efficacy.
Zeinab Sodaei, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Efficient numerical simulation of granular matter using the Bottom-To-Top Reconstruction method

, 2006
The numerical simulation of granular systems of even moderate size is a challenging computational problem. In most investigations, either Molecular Dynamics or Event-driven Molecular Dynamics is applied.
Poeschel, Thorsten, Schwager, Thomas
core   +1 more source