Crystalmaker simplified cartoon3/18/2023 Interfacial Mineral–Peptide Properties of a Mineral Binding Peptide from Osteonectin and Bone-like Apatite. Lee, Merav Nadav-Tsubery, Keren Keinan-Adamsky, Jeffrey J. Irina Matlahov, Taly Iline-Vul, Meital Abayev, Elizabeth M.ACS Applied Materials & Interfaces 2015, 7 Controlling Nanostructures by Templated Templates: Inheriting Molecular Orientation in Binary Heterostructures. Predicting the Structure–Activity Relationship of Hydroxyapatite-Binding Peptides by Enhanced-Sampling Molecular Simulation. Weilong Zhao, Zhijun Xu, Qiang Cui, and Nita Sahai.Biointerface Structural Effects on the Properties and Applications of Bioinspired Peptide-Based Nanomaterials. Crystal Growth with Macromolecular Additives. The Journal of Physical Chemistry C 2018, 122 Molecular Dynamics Exploration of Ordered-to-Disordered Surface Structures of Biomimetic Hydroxyapatite Nanoparticles. Qing Xie, Zhiyu Xue, Haojie Gu, Cuifang Hu, Mingli Yang, Xin Wang, Dingguo Xu.Journal of the American Chemical Society 2019, 141 Solid-State NMR and MD Study of the Structure of the Statherin Mutant SNa15 on Mineral Surfaces. Buckle, Arushi Prakash, Massimiliano Bonomi, Janani Sampath, Jim Pfaendtner, Gary P. The Journal of Physical Chemistry B 2019, 123 Effect of Hydroxyapatite Surface on BMP-2 Biological Properties by Docking and Molecular Simulation Approaches. Haojie Gu, Zhiyu Xue, Menghao Wang, Mingli Yang, Kefeng Wang, Dingguo Xu.Closing the Gap Between Modeling and Experiments in the Self-Assembly of Biomolecules at Interfaces and in Solution. Janani Sampath, Sarah Alamdari, Jim Pfaendtner.Structure and Dynamics Perturbations in Ubiquitin Adsorbed or Entrapped in Silica Materials Are Related to Disparate Surface Chemistries Resolved by Solid-State NMR Spectroscopy. Nurit Adiram-Filiba, Eli Ohaion, Gilit Verner, Avital Schremer, Merav Nadav-Tsubery, Tammy Lublin-Tennenbaum, Keren Keinan-Adamsky, Massimo Lucci, Claudio Luchinat, Enrico Ravera, Gil Goobes.This article is cited by 100 publications. Results suggest new experiments that could further elucidate the structural features of this important biological system. We also report the discovery of a molecular recognition motif where the N-terminal α-helix of statherin places all four of its basic residues to match the periodicity of open phosphate triad clusters across the monoclinic face of the hydroxyapatite surface. The simulations isolate particular residues as being primary contributors to the adsorption free energy (hydrogen bonding, van der Waals, and electrostatic energies), in agreement with previous mutagenesis, deletion, and single amino acid experiments. The algorithm converges on a set of low energy, entropically favorable structures that are consistent with previous experimental results, namely protein−surface intermolecular distances acquired by solid-state NMR. We apply the method to the statherin−hydroxyapatite system, an evolved protein−surface interaction that is likely to have one or a few specific structural solutions. The approach relies on an all-atom Monte Carlo plus-minimization search algorithm that rapidly and simultaneously optimizes rigid-body and side-chain conformations. ![]() We present a novel computational method for modeling the interactions of proteins with solid surfaces using comprehensive sampling and an atomistic description. However, current experimental techniques can provide only inferential or incomplete information about the protein−surface interface. ![]() A molecular description of protein−surface interactions could open new avenues in bionanotechnology and provide a deeper understanding of in vivo phase boundary biophysics.
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