Research Papers Using VSOMM

The VSOMM system has been successfully utilized in various research projects and publications. Below is a list of papers where VSOMM has played a key role in achieving significant scientific results.

• Molecular Dynamics Simulations of the Standard Leonardite HumicAcid: Microscopic Analysis of the Structure and Dynamics, Drazen Petrov, Daniel Tunega, Martin H. Gerzabek and Chris Oostenbrink, Environ. Sci. Technol. (2017), 51(10), 5414–5424 doi: 10.1021/acs.est.7b00266
  
• Molecular modeling of sorption processes of a range of diverse small organic molecules in Leonardite humic acid, D. Petrov, D. Tunega, M.H. Gerzabek, C. Oostenbrink, Eur. J. Soil Sci. 71 (2020) 831 - 844 doi: 10.1111/ejss.12868
  
• Exploring the structure and dynamics of proteins in soil organic matter, M. Gotsmy, Y. Escalona, C. Oostenbrink, D. Petrov, Proteins 89 (2021) 925 - 936 doi: 10.1002/prot.26070
  
• Changes in Macroscopic Properties due to Microscopic Changes, Y. Escalona, D. Petrov and C. Oostenbrink, Geochim. Cosmochim. Acta 307 (2021) 228-241 doi: 10.1016/j.gca.2021.05.035
  
• Soil organic matter stabilization at molecular scale: the role of metal cations and hydrogen bonds, E. Galicia-Andrés, Y. Escalona, C. Oostenbrink, D. Tunega, M.H. Gerzabek, Geoderma 401 (2021) 115237 doi: 10.1016/j.geoderma.2021.115237
  
• Modeling of interactions in natural and synthetic organoclays, E. Galicia-Andrés, P. Grančič, M.H. Gerzabek, C. Oostenbrink, and D. Tunega, In "Computational modeling in Clay Mineralogy", AIPEA, Ed. I. Sainz Díaz (2021), pp. 211 - 253 doi: 10.14644/AES.003
  
• On the adsorption mechanism of humic substances on kaolinite and their microscopic structure, E. Galicia-Andrés, C. Oostenbrink, M.H. Gerzabek and D. Tunega, Minerals 11 (2021), 1138 doi: 10.3390/min11101138
  
• A contribution of molecular modeling to supramolecular structures in soil organic matter, M.H. Gerzabek, A.J.A. Aquino, Y. Escalona, E. Galicia-Andrés, P. Grančič, C. Oostenbrink, D. Petrov, D. Tunega J. Plant Nutr. Soil Sci. 185 (2022) 44 - 59 doi: 10.1002/jpln.202100360
  
• Soil organic matter in molecular simulations, M.H. Gerzabek, D. Tunega, E. Galicia-Andrés and C. Oostenbrink In "Reference Module in Earth Systems and Environmental Sciences; Encyclopedia of Soils in the Environment", Second Edition, Elsevier (2022) doi: 10.1016/B978-0-12-822974-3.00020-3
  
• Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations, Y. Escalona, D. Petrov, E. Galicia-Andrés and C. Oostenbrink, Agronomy (2023), 13(4), 1044 doi: 10.3390/agronomy13041044
  
• Molecular Dynamics Simulations up to Earth: Modeling of Soil Organic Matter, E. Galicia-Andrés, Y. Escalona, M. Gotsmy, C. Oostenbrink and D. Petrov In "Reference Module in Chemistry, Molecular Sciences and Chemical Engineering; Comprehensive Computational Chemistry", Elsevier (2023) doi: 10.1016/B978-0-12-821978-2.00106-9