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On the aqueous solvation of AsO(OH) 3 vs. As(OH) 3 . Born–Oppenheimer molecular dynamics density functional theory cluster studies
Ramírez-Solís, A., Amaro-Estrada, J. I., León-Pimentel, C. I., Hernández-Cobos, J., Garrido-Hoyos, S. E., Saint-Martin, H.
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Antifungal activity of the essential oil of Pelargonium graveolens. Molecular docking, molecular dynamics, DFT, and in silico ADMET studies of five derivatives
Grine, Sara, Taibi, Faiza, Berredjem, Malika, Dekir, Ali, Benaliouche, Fouzia, Rachedi, Khadidja Otmane, Acidi, Anissa, Iqbal, Nasir, Bhat, Ajmal R., Niranjan, Vidya, C, Lavanya, Soltani, Noureddine
Published in Journal of molecular structure (15.12.2023)
Published in Journal of molecular structure (15.12.2023)
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Analysis of Velocity Autocorrelation Functions from Molecular Dynamics Simulations of a Small Peptide by the Generalized Langevin Equation with a Power-Law Kernel
Abergel, Daniel, Polimeno, Antonino, Zerbetto, Mirco
Published in The journal of physical chemistry. B (21.12.2023)
Published in The journal of physical chemistry. B (21.12.2023)
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Deformation of a Liquid Near an AFM Tip: Molecular Dynamics Approach
Hilaire, Lolita, Siboulet, Bertrand, Ledesma-Alonso, René, Legendre, Dominique, Tordjeman, Philippe, Charton, Sophie, Dufrêche, Jean-François
Published in Langmuir (04.08.2020)
Published in Langmuir (04.08.2020)
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Cryptochrome magnetoreception: Time course of photoactivation from non-equilibrium coarse-grained molecular dynamics
Ramsay, Jessica L., Schuhmann, Fabian, Solov’yov, Ilia A., Kattnig, Daniel R.
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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Design of a Multi-Epitope Vaccine against Tropheryma whipplei Using Immunoinformatics and Molecular Dynamics Simulation Techniques
Albekairi, Thamer H., Alshammari, Abdulrahman, Alharbi, Metab, Alshammary, Amal F., Tahir ul Qamar, Muhammad, Anwar, Tasneem, Ismail, Saba, Shaker, Bilal, Ahmad, Sajjad
Published in Vaccines (Basel) (28.04.2022)
Published in Vaccines (Basel) (28.04.2022)
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Cu2+ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics
Saputri, Wahyu Dita, Pranowo, Harno Dwi, Schuler, Manuel J., Hofer, Thomas S.
Published in Journal of computational chemistry (30.09.2020)
Published in Journal of computational chemistry (30.09.2020)
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Effect of Cholesterol on Membrane Dipole Potential: Atomistic and Coarse-Grained Molecular Dynamics Simulations
Shen, Hujun, Deng, Mingsen, Wu, Zhenhua, Zhang, Jihua, Zhang, Yachao, Gao, Chengui, Cen, Cao
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Phosphorylation of the arginine/serine repeats of lamin B receptor by SRPK1—Insights from molecular dynamics simulations
Sellis, Diamantis, Drosou, Victoria, Vlachakis, Dimitrios, Voukkalis, Nikolas, Giannakouros, Thomas, Vlassi, Metaxia
Published in Biochimica et biophysica acta (2012)
Published in Biochimica et biophysica acta (2012)
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(1)H NMR Relaxometric Study of Molecular Dynamics in a "de Vries" Liquid Crystal
Gradišek, Anton, Domenici, Valentina, Apih, Tomaž, Novotná, Vladimíra, Sebastião, Pedro J
Published in The journal of physical chemistry. B (26.05.2016)
Published in The journal of physical chemistry. B (26.05.2016)
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Lemon seeds as green coating material for mitigation of mild steel corrosion in acid media: Molecular dynamics simulations, quantum chemical calculations and electrochemical studies
Pal, Shweta, Ji, Gopal, Lgaz, Hassane, Chung, Ill-Min, Prakash, Rajiv
Published in Journal of molecular liquids (10.10.2020)
Published in Journal of molecular liquids (10.10.2020)
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