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Computational Chemistry Highlights
Important recent papers in computational and theoretical chemistry. A free resource for scientists run by scientists. Wednesday, March 14, 2018. DeePCG: A Deep Neutral Network Molecular Force Field. DeePCG: constructing coarse-grained models via deep neural networks. L Zhang, J Han, H Wang, R Car, Weinan E. arXiv:1802.08549v2. Contributed by Jesper Madsen. And Zhang et al.[3] take advantage of similar ideas. Zhang et al. simulate liquid water using ab initio. FF transferability, however, is likely where ...
Comp Chem Kitchen | Computational Chemistry in Oxford
Computational Chemistry in Oxford. Tools & Resources. November 19, 2016. Kitchen for computational chemists, cheminformaticians, and molecular modelers will be on. Th, 2017, at 5.00 pm. In the Abbot’s Kitchen in the Inorganic Chemistry Laboratory. Our main speaker will be: Dr Russell Viner from Syngenta, UK. Structure-Based Design of a Novel Class of Herbicidal HPPD Inhibitors. You can register here. Refreshments will be provided. We will also have a lightning talk:. Anthony Bradley (Chemistry / DLS).
CompChemMPI - home
Skip to main content. Colloid and interface science. Consistent Terminology for Solvation. Documents, Articles etc. High Performance Computing (HPC) info. How to hand in PhD thesis in Duisburg-Essen. How To Write Good. Manipulating Gromacs tools and core code. Manual on Computational Physical Chemistry of Ionic liquids at Interfaces. Program installation and setup. QM Theory and Software. Useful Articles on Improving Productivity. Welcome to CompChemMPI Wiki! Google custom search on the Wiki:.
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CompChem Resource, Computational Chemistry Resource
Molecular Design Consultancy for Drug Discovery. 25 years of Computational Chemistry Experience. Med Chem Project Support. Shape, Pharmacophore and Property Profiling. Selection of Commercial Screening Sets. Visualisation and overlay of 3D Structures. Design of Synthetic libraries. News: 19th July 2017. Pulmocide Respiratory Syncytial Virus (RSV) Project. Bioorg Med Chem Letts, Vol 27 (10), 15 May 2017, p2201-2206. News: 4th July 2017. Teams up with Computational Chemistry Partner, CCR. Commenting on the...
CompChem Solutions
Start-ups & spin outs. Subscribe to our Newsletter. Based in Cambridge, UK, CompChem Solutions offers computational chemistry and computational biology services to academic and industrial researchers involved in drug discovery and development. CompChem Solutions gives access to computational resource, without the need to invest in a full comp chem FTE! Established in 2004, we have worked with numerous clients in the UK, Europe, Japan and USA. We are always happy to provide references from existing cl...
CompChemTools | Micro-code snippets for computational chemistry research
Micro-code snippets for computational chemistry research. Importing an .ics Calendar into Outlook for Mac 2016. January 19, 2017. Right click on the .ics file, and choose open in Microsoft Outlook. It’s that easy. Trying to import from within Outlook is not that easy. Installing quantum espresso under mac osx. December 13, 2013. It’s all covered beautifully here. The serial version compiles perfectly under 10.6, 10.7 and 10.8 with the following command:. Update time stamp on all files in a directory.
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