Nvidia ends support for 32bit
Nvidia has ceased to support 32bit platform. You can read more here. If you’re running a 32-bit version of Windows 7, Windows 8, Windows 10, or any flavour of Linux,…
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AI for Drug Discovery in Two Stories
TL;DR: Today, we are excited to share two papers that tell distinct stories about AI drug discovery: 1. “Spatial Graph Convolutions for Drug Discovery” describes new deep neural network architectures…
Read moreTransferable neural networks for enhanced sampling of protein dynamics.
Transferable neural networks for enhanced sampling of protein dynamics. J Chem Theory Comput. 2018 Mar 12;: Authors: Sultan MM, Wayment-Steele HK, Pande VS Abstract Variational auto-encoder frameworks have demonstrated success…
Read moreTheoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics.
Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics. J Chem Phys. 2018 Jan 28;148(4):044111 Authors: Sinitskiy AV, Pande VS Abstract Markov state models (MSMs)…
Read moreREDOR NMR Reveals Multiple Conformers for a Protein Kinase C Ligand in a Membrane Environment.
REDOR NMR Reveals Multiple Conformers for a Protein Kinase C Ligand in a Membrane Environment. ACS Cent Sci. 2018 Jan 24;4(1):89-96 Authors: Yang H, Staveness D, Ryckbosch SM, Axtman AD,…
Read moreAndroid client overhaul
“In October 2017 we announced the open sourcing of the Folding@Home Android client developed by Sony. We want to thank everyone who have contributed with CPU time. From the 16th…
Read moreMarkov State Models: From an Art to a Science.
Related Articles Markov State Models: From an Art to a Science. J Am Chem Soc. 2018 Jan 11;: Authors: Husic BE, Pande VS Abstract Markov state models (MSMs) are a…
Read moreA minimum variance clustering approach produces robust and interpretable coarse-grained models.
A minimum variance clustering approach produces robust and interpretable coarse-grained models. J Chem Theory Comput. 2017 Dec 18;: Authors: Husic BE, McKiernan KA, Wayment-Steele HK, Sultan MM, Pande VS Abstract…
Read moreMillisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain.
Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain. Sci Rep. 2017 Nov 15;7(1):15604 Authors: Sultan MM, Denny RA, Unwalla R, Lovering F, Pande VS Abstract…
Read moreNote: MSM lag time cannot be used for variational model selection.
Related Articles Note: MSM lag time cannot be used for variational model selection. J Chem Phys. 2017 Nov 07;147(17):176101 Authors: Husic BE, Pande VS Abstract The variational principle for conformational…
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