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AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.

Autor: Casalino L; University of California San Diego, La Jolla, CA, USA.; Authors with symbol indicate equal contribution., Dommer AC; University of California San Diego, La Jolla, CA, USA.; Authors with symbol indicate equal contribution., Gaieb Z; University of California San Diego, La Jolla, CA, USA.; Authors with symbol indicate equal contribution., Barros EP; University of California San Diego, La Jolla, CA, USA., Sztain T; University of California San Diego, La Jolla, CA, USA., Ahn SH; University of California San Diego, La Jolla, CA, USA., Trifan A; Argonne National Lab, Lemont, IL, USA.; University of Illinois at Urbana-Champaign, Urbana, IL, USA., Brace A; Argonne National Lab, Lemont, IL, USA., Bogetti AT; University of Pittsburgh, Pittsburgh, PA, USA., Clyde A; Argonne National Lab, Lemont, IL, USA.; University of Chicago, Chicago, IL, USA., Ma H; Argonne National Lab, Lemont, IL, USA., Lee H; Rutgers University, Piscataway, NJ, USA., Turilli M; Rutgers University, Piscataway, NJ, USA., Khalid S; University of Southampton, Southampton, UK., Chong LT; University of Pittsburgh, Pittsburgh, PA, USA., Simmerling C; Stony Brook University, Stony Brook, NY, USA., Hardy DJ; University of Illinois at Urbana-Champaign, Urbana, IL, USA., Maia JD; University of Illinois at Urbana-Champaign, Urbana, IL, USA., Phillips JC; University of Illinois at Urbana-Champaign, Urbana, IL, USA., Kurth T; NVIDIA Corporation, Santa Clara, CA, USA., Stern AC; NVIDIA Corporation, Santa Clara, CA, USA., Huang L; Texas Advanced Computing Center, Austin, TX, USA., McCalpin JD; Texas Advanced Computing Center, Austin, TX, USA., Tatineni M; San Diego Supercomputing Center, La Jolla, CA, USA., Gibbs T; NVIDIA Corporation, Santa Clara, CA, USA., Stone JE; University of Illinois at Urbana-Champaign, Urbana, IL, USA., Jha S; Rutgers University, Piscataway, NJ, USA.; Brookhaven National Lab, Upton, NY, USA., Ramanathan A; Argonne National Lab, Lemont, IL, USA., Amaro RE; University of California San Diego, La Jolla, CA, USA.

Publikováno v: The international journal of high performance computing applications [Int J High Perform Comput Appl] 2021 Sep; Vol. 35 (5), pp. 432-451.

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

Autor: Maia JD; Centro de Informática, Universidade Federal da Paraíba, CEP: 58051-900, João Pessoa/PB, Brazil., Urquiza Carvalho GA; Departamento de Química, CCEN, Universidade Federal da Paraíba, Caixa Postal: 5093, CEP: 58051-970, João Pessoa/PB, Brazil., Mangueira CP Jr; Centro de Informática, Universidade Federal da Paraíba, CEP: 58051-900, João Pessoa/PB, Brazil., Santana SR; Departamento de Química, CCEN, Universidade Federal da Paraíba, Caixa Postal: 5093, CEP: 58051-970, João Pessoa/PB, Brazil., Cabral LA; Centro de Informática, Universidade Federal da Paraíba, CEP: 58051-900, João Pessoa/PB, Brazil., Rocha GB; Departamento de Química, CCEN, Universidade Federal da Paraíba, Caixa Postal: 5093, CEP: 58051-970, João Pessoa/PB, Brazil.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2012 Sep 11; Vol. 8 (9), pp. 3072-81. Date of Electronic Publication: 2012 Aug 13.