Publications

Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations. Tsai, E.; Gallage Dona, H. K.; Tong, X.; Du, P.; Novak, B.; David, R.; Rick, S. W.; Zhang, D.; Kumar, R. Macromolecules 2022, 55, 5197–5212.
Complexation of Lignin Dimers with β-cyclodextrin and Binding Stability Analysis by ESI-MS, Isothermal Titration Calorimetry and Molecular Dynamics Simulations. Dean, K.; Novak, B.; Moradipour, M.; Tong, X.; Moldovan, D.; Knutson, B. L.; Rankin, S. E.; Lynn, B. J. Phys. Chem. B 2021, 126, 1655–1667.
A Combined Molecular Dynamics/Monte Carlo Simulation of Cu Thin Film Growth on TiN Substrates: Illustration of Growth Mechanisms and Comparison with Experiments. Namakian, R.; Novak, B. R.; Zhang, X.; Jin Meng, W.; Moldovan, D. Applied Surface Science 2021, 151013.
Interaction of Lignin Dimers with Model Cell Membranes: A Quartz Crystal Microbalance and Molecular Dynamics Simulation Study. Moradipour, M.; Tong, X.; Novak, B.; Kamali, P.; Asare, S. O.; Lynn, B. C.; Moldovan, D.; Rankin, S. E.; Knutson, B. L. Biointerphases 2021, 16 (4), 041003.
Molecular Dynamics Simulation Study of the Positioning and Dynamics of α-Tocopherol in Phospholipid Bilayers. Kavousi, S.; Novak, B.; Tong, X.; Moldovan, D. Eur. Biophys. J. 2021.
Quantitative Prediction of Rapid Solidification by Integrated Atomistic and Phase-Field Modeling. Kavousi, S.; Novak, B.; Moldovan, D.; Asle Zaeem, M. Acta Mater. 2021, 211, 116885.
Single Nucleotides Moving through Nanoslits Composed of Self-Assembled Monolayers via Equilibrium and Nonequilibrium Molecular Dynamics. Tong, X.; Novak, B. R.; Kavousi, S.; Moldovan, D. J. Phys. Chem. B 2021, 125 (4), 1259–1270.
Interface Kinetics of Rapid Solidification of Binary Alloys by Atomistic Simulations: Application to Ti-Ni Alloys. Kavousi, S.; Novak, B. R.; Hoyt, J.; Moldovan, D. Comput. Mater. Sci. 2020, 184, 109854.
Experimental and Molecular Dynamics Simulation Study of the Effects of Lignin Dimers on the Gel-to-Fluid Phase Transition in DPPC Bilayers. Tong, X.; Moradipour, M.; Novak, B.; Kamali, P.; Asare, S. O.; Knutson, B. L.; Rankin, S. E.; Lynn, B. C.; Moldovan, D. J. Phys. Chem. B 2019, 123 (39), 8247–8260. (Open Version)
Rapid Microwave-Assisted Biomass Delignification and Lignin Depolymerization in Deep Eutectic Solvents. Muley, P. D.; Mobley, J. K.; Tong, X.; Novak, B.; Stevens, J.; Moldovan, D.; Shi, J.; Boldor, D. Energy Convers. Manag. 2019, 196, 1080–1088. (Open Version)
Combined Molecular Dynamics and Phase Field Simulation Investigations of Crystal-Melt Interfacial Properties and Dendritic Solidification of Highly Undercooled Titanium. Kavousi, S.; Novak, B. R.; Zaeem, M. A.; Moldovan, D. Comput. Mater. Sci. 2019, 163, 218–229. (Open Version)
Modified Embedded-Atom Method Potential for High-Temperature Crystal-Melt Properties of Ti–Ni Alloys and Its Application to Phase Field Simulation of Solidification. Kavousi, S.; Novak, B. R.; Baskes, M. I.; Zaeem, M. A.; Moldovan, D. Modelling Simul. Mater. Sci. Eng. 2019, 28 (1), 015006. (Open Version)
Identifying Structural Changes with Unsupervised Machine Learning Methods. Walker, N.; Tam, K.-M.; Novak, B.; Jarrell, M. Phys. Rev. E 2018, 98 (5), 053305.
The Role of the Asymmetric Bolaamphiphilic Character of VECAR on the Kinetic and Structural Aspects of Its Self-Assembly: A Molecular Dynamics Simulation Study. Kim, H.-Y.; Novak, B. R.; Shrestha, B.; Lee, S. E.; Moldovan, D. Colloids Surf. Physicochem. Eng. Asp. 2017, 523, 9–18.
Electrophoretic Transport of Single DNA Nucleotides Through Nanoslits: A Molecular Dynamics Simulation Study. Xia, K.; Novak, B. R.; Weerakoon-Ratnayake, K. M.; Soper, S. A.; Nikitopoulos, D. E.; Moldovan, D. J. Phys. Chem. B 2015, 119 (35), 11443–11458.
Cellular Fate of Delivery Systems and Entrapped Bioactives. In Nanotechnology and Functional Foods: Effective Delivery of Bioactive Ingredients. Sabliov, C. M.; Moldovan, D.; Novak, B.; Borel, T.; Whaley, M. Eds.: Sabliov, C. M., Chen, H., Yada, R. Wiley-Blackwell, 2015; pp 35–51.
Distinguishing Single DNA Nucleotides Based on Their Times of Flight through Nanoslits: A Molecular Dynamics Simulation Study. Novak, B. R.; Moldovan, D.; Nikitopoulos, D. E.; Soper, S. A. J. Phys. Chem. B 2013, 117 (12), 3271–3279.
Molecular Dynamics Simulation Study of the Effect of DMSO on Structural and Permeation Properties of DMPC Lipid Bilayers. Lin, J.; Novak, B.; Moldovan, D. J. Phys. Chem. B 2012, 116, 1299–1308.
Behavior of the ATP Grasp Domain of Biotin Carboxylase Monomers and Dimers Studied Using Molecular Dynamics Simulations. Novak, B. R.; Moldovan, D.; Waldrop, G. L.; de Queiroz, M. S. Proteins: Struct. Funct. Bioinform. 2011, 79, 622–632.
Umbrella Sampling Simulations of Biotin Carboxylase: Is a Structure with an Open ATP Grasp Domain Stable in Solution?. Novak, B. R.; Moldovan, D.; Waldrop, G. L.; de Queiroz, M. S. J. Phys. Chem. B 2009, 113 (30), 10097–10103.
An Atomistic Simulation Study of the Role of Asperities and Indentations on Heterogeneous Bubble Nucleation. Novak, B. R.; Maginn, E. J.; McCready, M. J. J. Heat Trans.-T. ASME 2008, 130.
Comparison of Heterogeneous and Homogeneous Bubble Nucleation Using Molecular Simulations. Novak, B. R.; Maginn, E. J.; McCready, M. J. Phys. Rev. B 2007, 75.
Diffusion and Reactivity of Ruthenium (II) Tris(Bipyridine) and Cobalt (II) Tris(Bipyridine) in Organically Modified Silicates. Collinson, M. M.; Novak, B. J. Sol-Gel Sci. Technol. 2002, 23, 215–220.
Electrochemiluminescence of Ruthenium(II) Tris(Bipyridine) Encapsulated in Sol−Gel Glasses. Collinson, M. M.; Novak, B.; Martin, S. A.; Taussig, J. S. Anal. Chem. 2000, 72 (13), 2914–2918.