The conformational space of a flexible amino acid at metallic surfaces
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Title
The conformational space of a flexible amino acid at metallic surfaces
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Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2020-06-27
DOI
10.1002/qua.26369
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Note: Only part of the references are listed.- Genarris 2.0: A random structure generator for molecular crystals
- (2020) Rithwik Tom et al. COMPUTER PHYSICS COMMUNICATIONS
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- (2017) Sandip De et al. Journal of Cheminformatics
- Machine learning unifies the modeling of materials and molecules
- (2017) Albert P. Bartók et al. Science Advances
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- (2016) Stephan Rauschenbach et al. Annual Review of Analytical Chemistry
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- (2016) Hendrik Heinz et al. CHEMICAL SOCIETY REVIEWS
- Tuning the Surface Chirality of Adsorbed Gly-Pro Dipeptide/Cu(110) by Changing Its Chemical Form via Electrospray Deposition
- (2016) Christophe Méthivier et al. LANGMUIR
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- (2016) Sandip De et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Tuning electronic transport via hepta-alanine peptides junction by tryptophan doping
- (2016) Cunlan Guo et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Two-dimensional honeycomb network through sequence-controlled self-assembly of oligopeptides
- (2016) Sabine Abb et al. Nature Communications
- Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead
- (2016) M. Ropo et al. Scientific Reports
- First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
- (2016) Matti Ropo et al. Scientific Data
- First-Principles Molecular Structure Search with a Genetic Algorithm
- (2015) Adriana Supady et al. Journal of Chemical Information and Modeling
- Going clean: structure and dynamics of peptides in the gas phase and paths to solvation
- (2015) Carsten Baldauf et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory
- (2015) David A. Egger et al. NANO LETTERS
- Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+vs. Ac-Lys-Ala19 + H+ and the current reach of DFT
- (2015) Franziska Schubert et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- l -Methionine adsorption on Cu(110), binding and geometry of the amino acid as a function of coverage
- (2015) Christophe Méthivier et al. SURFACE SCIENCE
- Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity
- (2015) Dominique Costa et al. SURFACE SCIENCE REPORTS
- Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
- (2014) Javier Carrasco et al. JOURNAL OF CHEMICAL PHYSICS
- Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+
- (2014) Mariana Rossi et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Selective Detection of Target Proteins by Peptide-Enabled Graphene Biosensor
- (2014) Dmitriy Khatayevich et al. Small
- GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
- (2013) Louise B. Wright et al. Journal of Chemical Theory and Computation
- Demonstrating the Transferability and the Descriptive Power of Sketch-Map
- (2013) Michele Ceriotti et al. Journal of Chemical Theory and Computation
- Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length
- (2013) Mariana Rossi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Programming Hierarchical Supramolecular Nanostructures by Molecular Design
- (2013) Yeliang Wang et al. Journal of Physical Chemistry C
- Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
- (2013) Hendrik Heinz et al. LANGMUIR
- Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response
- (2013) Wei Liu et al. NEW JOURNAL OF PHYSICS
- Dispersion forces unveiled
- (2012) Jan van Ruitenbeek NATURE MATERIALS
- Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
- (2012) Wei Liu et al. PHYSICAL REVIEW B
- Measurement of the Binding Energies of the Organic-Metal Perylene-Teracarboxylic-Dianhydride/Au(111) Bonds by Molecular Manipulation Using an Atomic Force Microscope
- (2012) C. Wagner et al. PHYSICAL REVIEW LETTERS
- Using sketch-map coordinates to analyze and bias molecular dynamics simulations
- (2012) G. A. Tribello et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Graphene-based wireless bacteria detection on tooth enamel
- (2012) Manu S. Mannoor et al. Nature Communications
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- (2011) W. A. Al-Saidi et al. NANO LETTERS
- Simplifying the representation of complex free-energy landscapes using sketch-map
- (2011) Michele Ceriotti et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Global and Local Expression of Chirality in Serine on the Cu{110} Surface
- (2010) Tugce Eralp et al. LANGMUIR
- Toward Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional Theory Study
- (2009) Gongyi Hong et al. ACS Applied Materials & Interfaces
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- The performance of minima hopping and evolutionary algorithms for cluster structure prediction
- (2009) Sandro E. Schönborn et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient integration for all-electron electronic structure calculation using numeric basis functions
- (2009) V. Havu et al. JOURNAL OF COMPUTATIONAL PHYSICS
- OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach
- (2009) Johannes M. Dieterich et al. MOLECULAR PHYSICS
- Vibrational thermodynamics of materials
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- GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water
- (2008) F. Iori et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Unraveling the Interaction between Histidine Side Chain and the Au(111) Surface: A DFT Study
- (2008) Francesco Iori et al. Journal of Physical Chemistry C
- Recent development of peptide self-assembly
- (2008) Xiubo Zhao et al. Progress in Natural Science-Materials International
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