Results 1 to 10 of about 8,584,903 (389)

Molecular Dynamics Simulations [PDF]

Journal of Physics: Condensed Matter, 2003
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the ...
Alder B J, Alder B J, Allen M P, Andersen H C, Barnes H A, Baschnagel J, Baschnagel J, Bennemann C, Binder K, Binder K, Binder K, Binder K, Binder K, Brandt A, Car R, Ceperley D M, Ceperley D M, Chowdhury D, Doi M, Evans D J, Fathollah Varnik, Frenkel D, Frenkel D, Green M S, Götze W, Hansen J-P, Herrmann H J, Hess S, Hess S, Hoover W G, Horbach J, Horbach J, Jürgen Horbach, Kadanoff L P, Kohn W, Kubo R, Kurt Binder, Landau D P, Landau L D, Mantegna R N, Marro J, Marx D, Metropolis N, Müller-Plathe F, Nielaba P, Paul W, Price D L, Rahman A, Rapaport D C, Reister E, Rouse P E, Sariban A, Scheidler P, Schöffel P, Sprik M, Todd B D, Tuckerman M E, Vollmayr K, Walter Kob, Wolfgang Paul   +59 more
core   +4 more sources

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Chemical Reviews, 2019
Many applications in chemistry, biology, and energy storage/conversion research rely on molecular simulations to provide fundamental insight into structural and transport properties of materials with high ionic concentrations.
Dmitry Bedrov, Jean-Philip Piquemal, Oleg Borodin   +2 more
exaly   +2 more sources

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. [PDF]

Journal of Chemical Physics, 2020
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems.
T. Kuhne, M. Iannuzzi, M. D. Ben, V. Rybkin, Patrick Seewald, Frederick Stein, T. Laino, Rustam Z. Khaliullin, Ole Schutt, F. Schiffmann, Dorothea Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, Urban Borstnik, M. Taillefumier, Alice Shoshana Jakobovits, A. Lazzaro, Hans Pabst, Tiziano Muller, Robert Schade, M. Guidon, S. Andermatt, Nico Holmberg, G. Schenter, Anna-Sophia Hehn, Augustin Bussy, Fabian Belleflamme, G. Tabacchi, Andreas Gloss, Michael Lass, I. Bethune, C. Mundy, Christian Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter   +38 more
semanticscholar   +1 more source

MOLECULAR REPLICATOR DYNAMICS [PDF]

Advances in Complex Systems, 2003
Template-dependent replication at the molecular level is the basis of reproduction in nature. A detailed understanding of the peculiarities of the chemical reaction kinetics associated with replication processes is therefore an indispensible prerequisite for any understanding of evolution at the molecular level. Networks of interacting self-replicating
BÄRBEL M. R. STADLER, PETER F. STADLER
openaire   +3 more sources

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics [PDF]

Journal of Chemical Theory and Computation, 2023
Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge.
Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang, Daniel Zuegner, M. Federici, C. Clementi, Frank No'e, Robert Pinsler, Rianne van den Berg   +8 more
semanticscholar   +1 more source

Phylogenetic characterization of canine distemper virus from stray dogs in Kathmandu Valley

Virology Journal, 2023
Canine distemper is a highly contagious, often fatal disease caused by canine distemper virus (CDV) in domestic dogs and wild carnivores. The virus has caused mass epidemics in both wild and captive carnivores of high conservation value such as tigers ...
Prajwol Manandhar, Rajindra Napit, Saman M Pradhan, Pragun G Rajbhandari, Jessie A Moravek, Pranav R Joshi, Rima D Shrestha, Dibesh Karmacharya   +7 more
doaj   +1 more source

Tracing multiple scattering trajectories for deep optical imaging in scattering media

Nature Communications, 2023
Multiple light scattering hampers imaging objects in complex scattering media. Approaches used in real practices mainly aim to filter out multiple scattering obscuring the ballistic waves that travel straight through the scattering medium.
Sungsam Kang, Yongwoo Kwon, Hojun Lee, Seho Kim, Jin Hee Hong, Seokchan Yoon, Wonshik Choi   +6 more
doaj   +1 more source

Functional buffering via cell-specific gene expression promotes tissue homeostasis and cancer robustness

Scientific Reports, 2022
Functional buffering that ensures biological robustness is critical for maintaining tissue homeostasis, organismal survival, and evolution of novelty.
Hao-Kuen Lin, Jen-Hao Cheng, Chia-Chou Wu, Feng-Shu Hsieh, Carolyn Dunlap, Sheng-hong Chen   +5 more
doaj   +1 more source

Antimicrobial drug resistant non-typhoidal Salmonella enterica in commercial poultry value chain in Chitwan, Nepal

One Health Outlook, 2020
Background Antimicrobial resistance (AMR) among bacterial pathogens is a fast-growing public health concern. AMR in non-typhoidal Salmonella serovars (NTS) among food animals is of special concern as this may transmit resistant pathogens to humans during
Amy Nelson, Sulochana Manandhar, Juliana Ruzante, Arrogya Gywali, Bimala Dhakal, Santosh Dulal, Rupendra Chaulagai, Sameer M. Dixit   +7 more
doaj   +1 more source

Long-term cargo tracking reveals intricate trafficking through active cytoskeletal networks in the crowded cellular environment

Nature Communications, 2023
A eukaryotic cell is a microscopic world within which efficient material transport is essential. Yet, how a cell manages to deliver cellular cargos efficiently in a crowded environment remains poorly understood.
Jin-Sung Park, Il-Buem Lee, Hyeon-Min Moon, Seok-Cheol Hong, Minhaeng Cho   +4 more
doaj   +1 more source