Results 11 to 20 of about 9,251,104 (264)
Frontiers in Chemistry, 2021 One of the most investigated properties of porous crystalline metal-organic frameworks (MOFs) is their potential flexibility to undergo large changes in unit cell size upon guest adsorption or other stimuli, referred to as “breathing”.
Larissa Schaper +2 more
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Deployment-to-dwell metrics and supply-based force sustainment [PDF]
Journal of Defense Analytics and Logistics, 2018 Purpose – In the present fast-paced and globalized age of war, special operations forces have a comparative advantage over conventional forces because of their small, highly-skilled units.
Sarah E. Evans, Gregory Steeger
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MutDock: A computational docking approach for fixed-backbone protein scaffold design
Frontiers in Molecular Biosciences, 2022 Despite the successes of antibodies as therapeutic binding proteins, they still face production and design challenges. Alternative binding scaffolds of smaller size have been developed to overcome these issues.
Varun M. Chauhan, Robert J. Pantazes
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Molecules, 2023 Host–guest binding, despite the relatively simple structural and chemical features of individual components, still poses a challenge in computational modelling.
Xiao Liu +5 more
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Frontiers in Chemistry, 2021 The development of accurate and efficient potential energy functions for the molecular dynamics simulation of metalloproteins has long been a great challenge for the theoretical chemistry community.
Mingyuan Xu +6 more
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Molecules, 2021 Organophosphate hydrolases are promising as potential biotherapeutic agents to treat poisoning with pesticides or nerve gases. However, these enzymes often need to be further engineered in order to become useful in practice.
Alexander Zlobin +3 more
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RNA-protein complexes and force field polarizability
Frontiers in Chemistry, 2023 Molecular dynamic (MD) simulations offer a way to study biomolecular interactions and their dynamics at the atomistic level. There are only a few studies of RNA-protein complexes in MD simulations, and here we wanted to study how force fields differ when
Hanna Baltrukevich, Piia Bartos
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Bridging the 12-6-4 Model and the Fluctuating Charge Model
Frontiers in Chemistry, 2021 Metal ions play important roles in various biological systems. Molecular dynamics (MD) using classical force field has become a popular research tool to study biological systems at the atomic level.
Pengfei Li
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Force Field for Calculation of the Vapor-Liquid Phase Equilibrium of trans-Decalin
ChemEngineering, 2023 Based on the TraPPE force field, previously unknown values of the parameters of the intermolecular interaction potential of trans-decalin were determined.
Ivan P. Anashkin, Alexander V. Klinov
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Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction
Molecules, 2023 Hydration free energies of small molecules are commonly used as benchmarks for solvation models. However, errors in predicting hydration free energies are partially due to the force fields used and not just the solvation model.
Lizet Casillas +2 more
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