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Kasson, D. van der Spoel, B. Hess, E. Lindahl, GROMACS 4.5: a high-throughput and highly
parallel open source molecular simulation toolkit. Bioinformatics 29(7), 845–854 (2013)
114. J.C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R.D. Skeel,
L. Kale, K. Schulten, Scalable molecular dynamics with NAMD. J. Comput. Chem. 26, 1781
(2005)
115. O. Trott, A.J. Olson, AutoDock Vina: improving the speed and accuracy of docking with a
new scoring function, efficient optimization and multithreading. J. Comput. Chem. 31, 455
(2010)
116. CADDSuite, http://www.ballview.org/caddsuite
117. Flexx, http://www.biosolveit.de/FlexX/
118. K.J. Bowers, E. Chow, H. Xu, R.O. Dror, M.P. Eastwood, B.A. Gregersen, J.L. Klepeis, I.
Kolossvry, M.A. Moraes, F.D. Sacerdoti, J.K. Salmon, Y. Shan, D.E. Shaw, Scalable algorithms for molecular dynamics simulations on commodity clusters, in Proceedings of the
ACM/IEEE Conference on Supercomputing (SC06) (IEEE, New York, 2006)
119. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz Jr., D.M. Ferguson, D.C.
Spellmeyer, T. Fox, J.W. Caldwell, P.A. Kollman, A second generation force field for the
simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 117, 5179
(1995)
120. S. Dietrich, I. Boyd, Scalar and parallel optimized implementation of the direct simulation
Monte Carlo method. J. Comput. Phys. 126, 328 (1996)
121. G.A. Bird, Molecular Gas Dynamics (Clarendon, Oxford, 1976)
122. G.A. Bird, Molecular Gas Dynamics and the Direct Simulation of Gas Flows (Claredon,
Oxford, 1994)
123. H.S. Tsein, Superaerodynamics, mechanics of rarefied gases. J. Aerosp. Sci. 13, 342 (1946)
124. C.-D. Munz, M. Auweter-Kurtz, S. Fasoulas et al., Coupled particle-in-cell and direct simulation Monte Carlo method for simulating reactive plasma flows. Comptes Rendus Mecanique
342(10–11), 662 (2014)
125. The European Grid Initiative (EGI), http://www.egi.eu/infrastructure. Accessed 19 Feb 2015
126. https://wiki.egi.eu/wiki/VT_Towards_a_CMMST_VRC
127. A. Voss, R. Procter, Virtual research environments in scholarly work and communications.
Libr. Hi Tech 27(2), 174 (2009)
128. A. Laganà, A. Riganelli, O. Gervasi, On the structuring of the Computational Chemistry
Virtual Organization COMCPHEM, Lecture Notes in Computer Science (2006), pp. 665–
674
129. A. Laganà, DRAG: a cluster of spinoffs for grid and cloud services. VIRT&LCOMM.5.2014.16
130. A. Capriccioli, Report on PROGEO progress. VIRT&L-COMM.8.2015.2
131. A. Laganà, The Molecular science community for open science. VIRT&L-COMM.9.2016.6
132. A. Laganà, C. Manuali, L. Pacifici, S. Rampino, A new bottom up approach to the CMMST
VRE. VIRT&L-COMM.7.2015.8
133. A. Laganà, Research and innovative actions. Chemistry, molecular and material science and
technologies virtual research environment (CMMST-VRE). VIRT&L-COMM.6.2014.1
134. C. Manuali, A. Laganà, Requirements of the chemistry, molecular and materials sciences and
technologies community for evaluating the quality of a service. VIRT&L-COMM.5.2014.14
135. C. Manuali, A. Laganà, Trial user, resources and services quality evaluation for grid communities sustainability, Lecture Notes in Computer Science (2015), p. 324
136. J. Crawford, G.A. Parker, State-to-state three-atom time-dependent reactive scattering in
hyperspherical coordinates. J. Chem. Phys. 138, 054313 (2013)
137. X. Li, G.A. Parker, Theory of laser enhancement of ultra-cold reactions: The Fermion-Boson
population transfer adiabatic passage of 6 Li + 6 Li 7 Li(Tr=1mK) → 6 Li 2 + 7 Li(Tp=1mK). J.
Chem. Phys. 128, 184113 (2008)