Results 51 to 60 of about 1,172,695 (320)

Polarizable Embedding with Periodic Boundary Conditions

, 2023
We introduce periodic boundary conditions (PBCs) for the induced electrostatics in the polarizable embedding (PE) model through the minimum-image convention (MIC). It is a simple yet effective approach that includes a more physically accurate description of the polarization throughout the molecular system.
Sonata Kvedaravičiūtė, David Carrasco-Busturia, Klaus B. Møller, Jógvan Magnus Haugaard Olsen   +3 more
openaire   +1 more source

Efficient index handling of multidimensional periodic boundary conditions [PDF]

, 2001
An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and determination of atomic neighbor lists. By creating an extended mesh, beyond
Abramowitz M, Alberto García, Allen M P, Anderson E, Balb'as L C, Binder K, Brandbyge M, Daniel Sánchez-Portal, Economou E N, Emilio Artacho, Ferrari T, Gale J D, Garcia A, Goringe C M, Greengard L, Gross E K U, Gross E K U, Hockney R W, Huzinaga S, Jackson J D, Javier Junquera, José M Soler, Julian D Gale, Junquera J, Kittel C, Mohsen A A, Ordejon P, Ordejon P, Pablo Ordejón, Parlinski K, Postnikov A V, Press W H, Pruneda J M, Pulay P, Sanchez-Portal D, Sandratskii L M, Sánchez-Portal D, Tsolakidis A   +37 more
core   +3 more sources

Solutions for a class of fractional Langevin equations with integral and anti-periodic boundary conditions

Boundary Value Problems, 2018
In this paper, we consider a class of fractional Langevin equations with integral and anti-periodic boundary conditions. By using some fixed point theorems and the Leray–Schauder degree theory, several new existence results of solutions are obtained.
Zongfu Zhou, Yanyou Qiao
semanticscholar   +1 more source

Personalized Selumetinib Dosing in Pediatric Neurofibromatosis Type 1: Insights From a Pilot Therapeutic Drug Monitoring Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Objective To evaluate selumetinib exposure using therapeutic drug monitoring (TDM) in pediatric patients with neurofibromatosis type 1 (NF1) and plexiform neurofibromas (PN), assess interpatient pharmacokinetic variability, and explore the relationship between drug exposure, clinical response, and adverse effects.
Janka Kovács, Zoltán Köllő, Balázs Gellért Karvaly, Mahmoud Obeidat, Rita Nagy, Péter Hegyi, Brigitta Teutsch, Eszter Tuboly, Miklós Garami   +8 more
wiley   +1 more source

Equivalence between two-dimensional alternating/random Ising model and the ground state of one-dimensional alternating/random XY chain

, 2012
It is derived that the two-dimensional Ising model with alternating/random interactions and with periodic/free boundary conditions is equivalent to the ground state of the one-dimensional alternating/random XY model with the corresponding periodic/free ...
Abraham D. B., Fel'dman E. B., Iglói F., Kazuhiko Minami, Onsager L. ed Mills R. E.   +4 more
core   +1 more source

Viscosity in molecular dynamics with periodic boundary conditions [PDF]

Physical Review E, 2003
30 pages, 32 figures, accepted in August 2003 (Phys.Rev. E)
Viscardy, Sébastien, Gaspard, Pierre
openaire   +3 more sources

Periodic boundary conditions for the simulation of 3D domain patterns in tetragonal ferroelectric material

Archive of applied mechanics (1991), 2018
Periodic domain patterns in tetragonal ferroelectrics are explored using a phase field model calibrated for barium titanate. In this context, we discuss the standard periodic boundary condition and introduce the concept of reverse periodic boundary ...
I. Muench, J. Huber, A. R. Balakrishna
semanticscholar   +1 more source

Dietary Protein Intake and Peritoneal Protein Losses in Peritoneal Dialysis Patients

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Introduction Peritoneal dialysis (PD) patients lose protein in their waste dialysate, potentially increasing their risk for malnutrition. We wished to determine whether there was any association between losses and dietary protein intake (DPI). Methods DPI was assessed from 24‐h dietary recall using Nutrics software.
Haalah Shaaker, Andrew Davenport
wiley   +1 more source

An elastic model for the In-In correlations in In(x)Ga(1-x)As semiconductor alloys

, 2000
Deviations from randomicity in In(x)Ga(1-x) As semiconductor alloys induced by elastic effects are investigated within the Keating potential. Our model is based on Monte Carlo simulations on large (4096 atoms) supercells, performed with two types of ...
A.S. Martins, Belita Koiller, Chao, Ferreira, Holonyak, Ipatova, Keating, Mader, Martins, Pashley, Pfister, R.B. Capaz, Salemink, Schabel, Vegard, Wei, Zheng   +16 more
core   +1 more source

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