Results 11 to 20 of about 29,798,559 (305)

Sharing Data from Molecular Simulations [PDF]

Journal of Chemical Information and Modeling, 2019
Given the need for modern researchers to produce open, reproducible scientific output, the lack of standards and best practices for sharing data and workflows used to produce and analyze molecular dynamics (MD) simulations have become an important issue in the field.
Mark James Abraham, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M. J. J. Bonvin, Matthieu Chavent, John D. Chodera, Karmen Condic-Jurkic, Lucie Delemotte, Helmut Grubmüller, Rebecca J. Howard, E. Joseph Jordan, Erik Lindahl, Samuli Ollila, Jana Selent, Daniel G. A. Smith, Phillip J. Stansfeld, Johanna K. S. Tiemann, Mikaël Trellet, Christopher J. Woods, Artem A. Zhmurov   +21 more
openaire   +11 more sources

Virtual atomic and molecular data centre [PDF]

Journal of Quantitative Spectroscopy and Radiative Transfer, 2010
The Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu) is a European Union funded collaboration between groups involved in the generation, evaluation, and use of atomic and molecular data. VAMDC aims to build a secure, documented, flexible and interoperable e-science environment-based interface to existing atomic and molecular data ...
Dubernet, M.L., Boudon, Vincent, Culhane, J.L., Dimitrijevic, M.S., Fazliev, A.Z., Joblin, Christine, Kupka, F., Leto, G., Le Sidaner, Pierre, Loboda, P.A., Mason, H.E., Mason, N.J., Mendoza, C., Mulas, G., Millar, T.J., Nuñez, L.A., Perevalov, V.I., Piskunov, N., Ralchenko, Y., Rixon, G., Rothman, L.S., Roueff, Evelyne, Ryabchikova, T.A., Ryabtsev, A., Sahal-Bréchot, S., Schmitt, Bernard, Schlemmer, Stefan, Tennyson, Jonathan, Tyuterev, V.G., Walton, N.A., Wakelam, Valentine, Zeippen, C.J.   +31 more
openaire   +6 more sources

Representing and analysing molecular and cellular function in the computer [PDF]

, 2000
Determining the biological function of a myriad of genes, and understanding how they interact to yield a living cell, is the major challenge of the post genome-sequencing era.
Wodak, SJ, Naim, A, Wernisch, L, Eldridge, M, Gilbert, D, Mancuso, R, Helden, JV   +6 more
core   +7 more sources

Track Omicron’s spread with molecular data [PDF]

Science, 2021
On 26 November, the newly emerged variant Omicron was designated a severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variant of concern (VOC) (1). Rapid polymerase chain reaction (PCR) test results could improve estimates of the prevalence of Omicron around the world.
Scott, L, Hsiao, N-Y, Moyo, S, Singh, L, Tegally, H, Dor, G, Maes, P, Pybus, OG, Kraemer, MUG, Semenova, E, Bhatt, S, Flaxman, S, Faria, NR, De Oliveira, T   +13 more
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Data warehousing in molecular biology [PDF]

Briefings in Bioinformatics, 2000
In the business and healthcare sectors data warehousing has provided effective solutions for information usage and knowledge discovery from databases. However, data warehousing applications in the biological research and development (R&D) sector are lagging far behind.
Christian Schönbach, Peter Kowalski-Saunders, Vladimir Brusic   +2 more
openaire   +2 more sources

Molecules in the sun and molecular data [PDF]

International Astronomical Union Colloquium, 1994
Molecules play a unique role in solar spectroscopy in allowing to derive, with high accuracy, the temperature structure of the photospheric layers from where the solar spectrum in the near ultraviolet, visible and infrared emerges. They also allow to observe the heterogeneous structure of the outer layers as well as the subtle convective motions in the
Nicolas Grevesse, A. Jacques Sauval
openaire   +1 more source

Related Data for: Building Oxime-Ni2+ Complex on Polymeric Carbon Nitride: Molecular-Level Design of Highly Efficient Hydrogen Generation Photocatalysts

, 2022
data for publication “Building Oxime-Ni2+ Complex on Polymeric Carbon Nitride: Molecular-Level Design of Highly Efficient Hydrogen Generation Photocatalysts”, ACS Appl. Mater. Interf.
Xue, Can
core   +1 more source

Molecular Probe Data Base (MPDB) [PDF]

Nucleic Acids Research, 1994
The molecular probe data base (MPDB) contains detailed information on synthetic oligonucleotides, including their identification, target genes, applications and bibliographic references. It is available on-line through Internet and can be searched by using Network Information Retrieval tools.
Ottavia Aresu, Maria Giuseppina Campi, Paolo Romano, Barbara Parodi, Assunta Manniello, Eduardo Thüroff, Francesco Molina, Francesco Saguato, Beatrice lannotta, Gabriella Rondanina, Tiziana Ruzzon, Leonardo Santi   +11 more
openaire   +9 more sources

Related Data for: Grafting Molecular Cobalt-oxo Cubane Catalyst on Polymeric Carbon Nitride for Efficient Photocatalytic Water Oxidation

, 2021
Data for publication "Grafting Molecular Cobalt-oxo Cubane Catalyst on Polymeric Carbon Nitride for Efficient Photocatalytic Water Oxidation", Chem. Asian J.
Xue, Can
core   +1 more source

Replication Data for: Designing degradable polyethene with desirable physical properties via molecular dynamics simulation and machine learning

, 2023
Data generated during project: Designing degradable polyethene with desirable physical properties via molecular dynamics simulation and machine ...
Chen Xi
core   +1 more source