Results 1 to 10 of about 8,517,557 (393)

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

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

Molecular dynamics simulation study of ultrasound induced cavitation. [PDF]

Ultrason Sonochem
Lin W, Duan X, He S, Wang J, Wang S.
europepmc   +2 more sources

Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] [PDF]

Living journal of computational molecular science, 2022
Enhanced sampling methods for molecular dynamics simulations [Article v1.0] Jérôme Hénin1,2*, Tony Lelièvre3*, Michael R. Shirts4*, Omar Valsson5,6*, Lucie Delemotte7* 1Laboratoire de Biochimie Théorique UPR 9080, CNRS, Paris, France; 2Institut de ...
J'erome H'enin, T. Lelièvre, Michael R. Shirts, O. Valsson, L. Delemotte   +4 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

Scalable molecular dynamics on CPU and GPU architectures with NAMD.

Journal of Chemical Physics, 2020
NAMDis a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands ...
James C. Phillips, David J. Hardy, Julio D C Maia, J. Stone, João V. Ribeiro, R. Bernardi, Ronak Buch, G. Fiorin, J. Hénin, Wei Jiang, R. McGreevy, Marcelo C. R. Melo, B. Radak, R. Skeel, A. Singharoy, Yi Wang, B. Roux, A. Aksimentiev, Z. Luthey-Schulten, L. Kalé, K. Schulten, C. Chipot, E. Tajkhorshid   +22 more
semanticscholar   +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