Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching
نویسندگان
چکیده
منابع مشابه
Accelerating Scientific Computations with Mixed Precision Algorithms
a Department of Mathematics, University of Coimbra, Coimbra, Portugal b French National Institute for Research in Computer Science and Control, Lyon, France c Department of Electrical Engineering and Computer Science, University Tennessee, Knoxville, TN, USA d Oak Ridge National Laboratory, Oak Ridge, TN, USA e University of Manchester, Manchester, United Kingdom f Department of Mathematical an...
متن کاملHybrid integral equation/simulation model for enhancing free energy computations.
Integral equation theory is used for extrapolating free energy data from molecular simulations of a reference state with respect to a modification of the interaction potential. The methodology is applied to the correction of artefacts arising from potential shifting and truncation. Corrective contributions for the hydration free energy with respect to the full potential are analysed for the cas...
متن کاملAccelerating Computations on an Android Mobile Device
This paper describes a technique for accelerating the computations on a mobile device (smartphone or tablet) using parallel computing on a multicore CPU. The paper addresses a particular example of a mass-spring cloth model for garment simulation. The simulation starts from flat garment pattern meshes positioned around a 3D human body, then seaming forces are applied on the edges of the panels ...
متن کاملA Layered Architecture for Accelerating Matrix Computations
Many scientific and engineering applications are naturally expressed in terms of dense matrix or vector algorithms. This paper presents an FGPA-based matrix acceleration engine that improves the performance of dense matrix and vector algorithms. The engine offloads common data management tasks normally performed by processing resources onto a dedicated sequencer. The sequencer adopts an event-b...
متن کاملAccelerating Homomorphic Computations on Rational Numbers
Fully Homomorphic Encryption (FHE) schemes are conceptually very powerful tools for outsourcing computations on confidential data. However, experience shows that FHE-based solutions are not sufficiently efficient for practical applications yet. Hence, there is a huge interest in improving the performance of applying FHE to concrete use cases. What has been mainly overlooked so far is that not o...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.8b00517