Konrad Patkowski
Published Online: Nov 28 2019
DOI: 10.1002/wcms.1452
Most important concepts reviewed in this work, shaped into a noncovalently interacting complex.
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Adam Hospital, Federica Battistini, Robert Soliva, Josep Lluis Gelpí, Modesto Orozco
Published Online: Nov 21 2019
DOI: 10.1002/wcms.1449
Escalation in speed of generation of TB of storage per year in our molecular dynamics (MD) databases. 2006–2010, MoDEL database with 4 TB/year. 2014–2016, the first version of BigNASim, generated 15 TB/year. 2018–2019, MoDEL_CNS, in development, producing 40 TB/year. 2020, the new high performance computing (HPC) hardware will simulate the nonredundant set of macromolecules in PDB database generating the “Dynamic PDB,” producing 1.5 PB/year.
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Dean J. Tantillo
Published Online: Nov 20 2019
DOI: 10.1002/wcms.1453
Atomic‐level details of chemical mechanisms involved in the biosynthesis of complex natural products can be revealed through quantum chemical calculations.
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Martin Zacharias, Till Siebenmorgen
Published Online: Oct 29 2019
DOI: 10.1002/wcms.1448
Schematic view of a protein–protein binding process.
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Róbert Izsák
Published Online: Sep 12 2019
DOI: 10.1002/wcms.1445
Various modified variants of the equation of motion coupled cluster theory (blue) can be combined with a number of approximations (red) to facilitate the study of large molecules.
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Giovanni Bistoni
Published Online: Aug 22 2019
DOI: 10.1002/wcms.1442
Basic principles, strengths and limitations of computational methods for the quantification and analysis of noncovalent interactions are reviewed. The focus is on recently developed coupled cluster‐based techniques for large systems.
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Ying Dai, Baibiao Huang, Wei Wei
Published Online: Aug 16 2019
DOI: 10.1002/wcms.1441
State‐of‐the‐artsimulation methods correspondingly mimicking these photogenerated charge carrier behaviors, taking electron–phonon, electron–exciton and exciton–excitoninteractions into account.
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