Intrinsically disordered proteins: a 10-year recap
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December 2012 |
Intrinsically Disordered Proteins and Intrinsically Disordered Protein Regions
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June 2014 |
Intrinsically disordered proteins in cellular signalling and regulation
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December 2014 |
Conformation and Biological Activity of Cyclic Peptides
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July 1982 |
Review cyclic peptides on a merry-go-round; towards drug design
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September 2015 |
Cyclic and Lasso Peptides: Sequence Determination, Topology Analysis, and Rotaxane Formation
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April 2018 |
Ribosomally synthesized and post-translationally modified peptide natural products: overview and recommendations for a universal nomenclature
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January 2013 |
Protein Engineering in Ribosomally Synthesized and Post-translationally Modified Peptides (RiPPs)
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January 2022 |
Anantin-A peptide antagonist of the atrial natriuretic factor(ANF). I. Producing organism, fermentation, isolation and biological activity.
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January 1991 |
Microcin 25, a novel antimicrobial peptide produced by Escherichia coli.
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November 1992 |
High-resolution solution structure of siamycin II: Novel amphipathic character of a 21-residue peptide that inhibits HIV fusion
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April 1995 |
Siamycins I and II, New Anti-HIV Peptides. I. Fermentation, Isolation, Biological Activity and Initial Characterization.
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January 1995 |
Computational design of the lasso peptide antibiotic microcin J25
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November 2010 |
Structural mechanism of transcription inhibition by lasso peptides microcin J25 and capistruin
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January 2019 |
Genome mining for lasso peptides: past, present, and future
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October 2019 |
Active Site Hydrophobicity and the Convergent Evolution of Paraoxonase Activity in Structurally Divergent Enzymes: The Case of Serum Paraoxonase 1
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January 2017 |
Harnessing Conformational Plasticity to Generate Designer Enzymes
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June 2020 |
Importance of Correlated Motions in Forming Highly Reactive Near Attack Conformations in Catechol O -Methyltransferase
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December 1998 |
Conservation and Functional Importance of Carbon–Oxygen Hydrogen Bonding in AdoMet-Dependent Methyltransferases
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October 2013 |
Gauging the Flexibility of the Active Site in Soybean Lipoxygenase-1 (SLO-1) through an Atom-Centered Density Matrix Propagation (ADMP) Treatment That Facilitates the Sampling of Rare Events
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August 2012 |
Regulation and Plasticity of Catalysis in Enzymes: Insights from Analysis of Mechanochemical Coupling in Myosin
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March 2017 |
Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase
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August 2016 |
Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units
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January 2018 |
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
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December 2014 |
Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
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March 2019 |
Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview
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February 2018 |
Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements
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March 2012 |
Ab Initio Quantum Chemistry for Protein Structures
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October 2012 |
Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment
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October 2015 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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August 2009 |
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
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May 2011 |
Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
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June 2011 |
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
- Eichkorn, Karin; Weigend, Florian; Treutler, Oliver
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
https://doi.org/10.1007/s002140050244
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October 1997 |
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
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June 2015 |
Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures
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April 2020 |
Corrected small basis set Hartree-Fock method for large systems
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May 2013 |
Perspective: Fifty years of density-functional theory in chemical physics
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May 2014 |
Adapting DFT+ U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
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July 2016 |
Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems
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May 2020 |
Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins
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February 2022 |
Biomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?
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January 2021 |
QM/MM: what have we learned, where are we, and where do we go from here?
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July 2006 |
QM/MM Methods for Biomolecular Systems
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January 2009 |
Lasso Peptide Benenodin-1 Is a Thermally Actuated [1]Rotaxane Switch
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July 2017 |
The Shuttling Cascade in Lasso Peptide Benenodin‐1 is Controlled by Non‐Covalent Interactions
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December 2021 |
Replica-exchange molecular dynamics method for protein folding
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November 1999 |
An Experimental and Computational Investigation of Spontaneous Lasso Formation in Microcin J25
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November 2010 |
Thermal Unthreading of the Lasso Peptides Astexin-2 and Astexin-3
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September 2016 |
Dynamic covalent self-assembly of mechanically interlocked molecules solely made from peptides
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August 2021 |
Mechanically Interlocked Molecules (MIMs)-Molecular Shuttles, Switches, and Machines (Nobel Lecture)
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August 2017 |
The Astexin-1 Lasso Peptides: Biosynthesis, Stability, and Structural Studies
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April 2013 |
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
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January 2008 |
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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March 2009 |
H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations
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May 2012 |
H++: a server for estimating pKas and adding missing hydrogens to macromolecules
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July 2005 |
A simple clustering algorithm can be accurate enough for use in calculations of pKs in macromolecules
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February 2006 |
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
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July 2015 |
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
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May 2004 |
Comparison of simple potential functions for simulating liquid water
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July 1983 |
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
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April 2012 |
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
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August 2013 |
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
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March 1977 |
PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems
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March 2016 |
MIST: Maximum Information Spanning Trees for dimension reduction of biological data sets
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March 2009 |
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
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February 2009 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
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March 2011 |
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
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December 2010 |
A Smooth Solvation Potential Based on the Conductor-Like Screening Model
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December 1999 |
Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models
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October 2018 |
van der Waals Volumes and Radii
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March 1964 |
Geometry optimization made simple with translation and rotation coordinates
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June 2016 |
How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging
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October 2017 |
Mechanisms of action of ribosomally synthesized and posttranslationally modified peptides (RiPPs)
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January 2021 |
Extraction of configurational entropy from molecular simulations via an expansion approximation
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July 2007 |
On the Contribution of Linear Correlations to Quasi-harmonic Conformational Entropy in Proteins
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July 2012 |