Biophysical Chemistry
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- 2024
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
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Mark
Ligand-induced protein transition state stabilization switches the binding pathway from conformational selection to induced fit
2024) In Proceedings of the National Academy of Sciences of the United States of America 121(14). p.2317747121-2317747121(
- Contribution to journal › Article
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Mark
Proton Transfer Kinetics in Histidine Side Chains Determined by pH-Dependent Multi-Nuclear NMR Relaxation
(
- Contribution to journal › Article
- 2023
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Mark
Slow conformational changes in the rigid and highly stable chymotrypsin inhibitor 2
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- Contribution to journal › Article
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NMR Studies of Aromatic Ring Flips to Probe Conformational Fluctuations in Proteins
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- Contribution to journal › Scientific review
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Mark
Cosolvent Dimethyl Sulfoxide Influences Protein-Ligand Binding Kinetics via Solvent Viscosity Effects : Revealing the Success Rate of Complex Formation Following Diffusive Protein-Ligand Encounter
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- Contribution to journal › Article
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Mark
Identification of Distinct Soluble States During Fibril Formation Using Multilinear Analysis of NMR Diffusion Data
(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
(
- Contribution to journal › Article
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Conformational Dynamics of Phytoglobin BvPgb1.2 from Beta vulgaris ssp. vulgaris
(
- Contribution to journal › Article
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Flexibility and Function of Distal Substrate-Binding Tryptophans in the Blue Mussel β-Mannanase MeMan5A and Their Role in Hydrolysis and Transglycosylation
(
- Contribution to journal › Article
- 2022
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Mark
Flap Dynamics in Pepsin-Like Aspartic Proteases : A Computational Perspective Using Plasmepsin-II and BACE-1 as Model Systems
(
- Contribution to journal › Article
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Mark
Development and applications of NMR relaxation methods to study protein and ligand dynamics.
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Characterizing Fast Conformational Exchange of Aromatic Rings Using Residual Dipolar Couplings : Distinguishing Jumplike Flips from Other Exchange Mechanisms
(
- Contribution to journal › Article
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Mark
Electron transport via tyrosine-doped oligo-alanine peptide junctions : role of charges and hydrogen bonding
(
- Contribution to journal › Article
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Bromodomain Interactions with Acetylated Histone 4 Peptides in the BRD4 Tandem Domain : Effects on Domain Dynamics and Internal Flexibility
(
- Contribution to journal › Article
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Mark
NMR Observation of Sulfhydryl Signals in SARS-CoV-2 Main Protease Aids Structural Studies
(
- Contribution to journal › Article
- 2021
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Pepsin-like aspartic proteases (PAPs) as model systems for combining biomolecular simulation with biophysical experiments
(
- Contribution to journal › Scientific review
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Structural characterization of the microbial enzyme urocanate reductase mediating imidazole propionate production
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- Contribution to journal › Article
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Mapping the energy landscape of protein-ligand binding via linear free energy relationships determined by protein NMR relaxation dispersion
(
- Contribution to journal › Article
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Rapid measurement of heteronuclear transverse relaxation rates using non-uniformly sampled R1ρ accordion experiments
(
- Contribution to journal › Article
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Accurate prediction of B-form/A-form DNA conformation propensity from primary sequence : A machine learning and free energy handshake
(
- Contribution to journal › Article
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Transition-State Compressibility and Activation Volume of Transient Protein Conformational Fluctuations
(
- Contribution to journal › Article
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Mark
1H R1ρ relaxation dispersion experiments in aromatic side chains
(
- Contribution to journal › Article
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Mark
Going to extremes - a metagenomic journey into the dark matter of life
(
- Contribution to journal › Scientific review
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Mark
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
(
- Contribution to journal › Article
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Mark
Large-Scale Recombinant Production of the SARS-CoV-2 Proteome for High-Throughput and Structural Biology Applications
(
- Contribution to journal › Article
- 2020
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Mark
Dynamic allosteric communication pathway directing differential activation of the glucocorticoid receptor
(
- Contribution to journal › Article
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Mark
Accurate Backbone 13C and 15N Chemical Shift Tensors in Galectin-3 Determined by MAS NMR and QM/MM : Details of Structure and Environment Matter
(
- Contribution to journal › Article
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Mark
Molecular Recognition and Conformational Dynamics in Macromolecules
2020)(
- Thesis › Doctoral thesis (compilation)
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Mark
Measuring and Analyzing Binding Kinetics of Coupled Folding and Binding Reactions Under Pseudo-First-Order Conditions
(
- Contribution to journal › Article
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Mark
Ultrastructural evidence for self-replication of alzheimer-associated Aβ42 amyloid along the sides of fibrils
2020) In Proceedings of the National Academy of Sciences of the United States of America 117(21). p.11265-11273(
- Contribution to journal › Article
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Mark
Interleaflet Decoupling in a Lipid Bilayer at Excess Cholesterol Probed by Spectroscopic Ellipsometry and Simulations
(
- Contribution to journal › Article
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Mark
Benefits and constrains of covalency : the role of loop length in protein stability and ligand binding
(
- Contribution to journal › Article
- 2019
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Mark
Stability and Local Unfolding of SOD1 in the Presence of Protein Crowders
(
- Contribution to journal › Article
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Mark
Backbone
1
H,
13
C, and
15
N resonance assignments of BoMan26A, a β-mannanase of the glycoside hydrolase family 26 from the human gut bacterium Bacteroides ovatus
(
- Contribution to journal › Article
-
Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
(
- Contribution to journal › Article
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Mark
Minute Additions of DMSO Affect Protein Dynamics Measurements by NMR Relaxation Experiments through Significant Changes in Solvent Viscosity
(
- Contribution to journal › Article
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Mark
Galectin-3 Ligand Binding: Mechanism and Driving Forces
2019)(
- Thesis › Doctoral thesis (compilation)
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Mark
Molecular recognition and dynamics in proteins studied by NMR
2019)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Adsorption of unfolded Cu/Zn superoxide dismutase onto hydrophobic surfaces catalyzes its formation of amyloid fibrils
(
- Contribution to journal › Article
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Mark
Rapid NMR Relaxation Rate Measurements Using Optimal Non-Uniform Sampling of Multi-Dimensional Accordion Data Analyzed by a Sparse Reconstruction Method
2019) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 123(27). p.5718-5723(
- Contribution to journal › Article
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Mark
In-hospital metabolite changes in infective endocarditis—a longitudinal 1H NMR-based study
(
- Contribution to journal › Article
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Mark
Rotamer jumps, proton exchange, and amine inversion dynamics of dimethylated lysine residues in proteins resolved by ph-dependent 1h and 13c nmr relaxation dispersion
(
- Contribution to journal › Article
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Mark
Revealing Well-Defined Soluble States during Amyloid Fibril Formation by Multilinear Analysis of NMR Diffusion Data
(
- Contribution to journal › Article
- 2018
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Mark
Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
(
- Contribution to journal › Article
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Mark
Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity
(
- Contribution to journal › Article
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Mark
Aggregate Size Dependence of Amyloid Adsorption onto Charged Interfaces
(
- Contribution to journal › Article
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Mark
Designing interactions by control of protein-ligand complex conformation : Tuning arginine-arene interaction geometry for enhanced electrostatic protein-ligand interactions
(
- Contribution to journal › Article
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Mark
Can MM/GBSA calculations be sped up by system truncation?
(
- Contribution to journal › Article
-
Mark
Protein-water interactions studied by molecular dynamics simulations
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations
(
- Contribution to journal › Article
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Mark
Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
(
- Contribution to journal › Article
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Mark
Compressibility of the protein-water interface
(
- Contribution to journal › Article
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Mark
How proteins modify water dynamics
(
- Contribution to journal › Article
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Mark
The geometry of protein hydration
(
- Contribution to journal › Article
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The spatial range of protein hydration
(
- Contribution to journal › Article
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Mark
Backbone 1H, 13C, and 15N resonance assignments of the ligand binding domain of the human wildtype glucocorticoid receptor and the F602S mutant variant
(
- Contribution to journal › Article
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Mark
Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations
(
- Contribution to journal › Article
- 2017
-
Mark
Resolving the problem of trapped water in binding cavities : prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
(
- Contribution to journal › Article
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Mark
Scaling behaviour and rate-determining steps in filamentous self-assembly
(
- Contribution to journal › Article
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Mark
Cu/Zn Superoxide Dismutase Forms Amyloid Fibrils under Near-Physiological Quiescent Conditions : The Roles of Disulfide Bonds and Effects of Denaturant
(
- Contribution to journal › Article
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Mark
Site-selective 13C labeling of histidine and tryptophan using ribose
(
- Contribution to journal › Article
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Mark
Nuclear magnetic relaxation by the dipolar EMOR mechanism : Multi-spin systems
(
- Contribution to journal › Article
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Mark
Site-selective 13C labeling of proteins using erythrose
(
- Contribution to journal › Article
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Mark
Theory of water-proton spin relaxation in complex biological systems
2017)(
- Thesis › Doctoral thesis (compilation)
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Mark
The Dynameomics Entropy Dictionary : A Large-Scale Assessment of Conformational Entropy across Protein Fold Space
(
- Contribution to journal › Article
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Mark
Dynamics of Aromatic Side Chains in the Active Site of FKBP12
(
- Contribution to journal › Article
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Structural model of dodecameric heat-shock protein Hsp21 : Flexible N-terminal arms interact with client proteins while C-terminal tails maintain the dodecamer and chaperone activity
(
- Contribution to journal › Article
- 2016
-
Mark
Structural Insights into the Calcium-Mediated Allosteric Transition in the C-Terminal Domain of Calmodulin from Nuclear Magnetic Resonance Measurements.
(
- Contribution to journal › Article
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Mark
Flap Dynamics in Aspartic Proteases : A Computational Perspective
(
- Contribution to journal › Scientific review
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Mark
Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems.
(
- Contribution to journal › Article
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Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
(
- Contribution to journal › Article
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A Microfluidic Platform for Real-Time Detection and Quantification of Protein-Ligand Interactions
(
- Contribution to journal › Article
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Insights on the structural perturbations in human MTHFR Ala222Val mutant by protein modeling and molecular dynamics
(
- Contribution to journal › Article
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Mark
Nuclear magnetic relaxation by the dipolar EMOR mechanism : Three-spin systems
(
- Contribution to journal › Article
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Structural analysis of a complex between small ubiquitin-like modifier 1 (SUMO1) and the ZZ domain of CREB-binding protein (CBP/p300) reveals a new interaction surface on SUMO
(
- Contribution to journal › Article
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Mark
Single Active Site Mutation Causes Serious Resistance of HIV Reverse Transcriptase to Lamivudine : Insight from Multiple Molecular Dynamics Simulations
(
- Contribution to journal › Article
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Functional differentiation of antiporter-like polypeptides in complex I; a site-directed mutagenesis study of residues conserved in MrpA and NuoL but Not in MrpD, NuoM, and NuoN
(
- Contribution to journal › Article
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Mark
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
(
- Contribution to journal › Article
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Mark
A de Novo Designed Coiled-Coil Peptide with a Reversible pH-Induced Oligomerization Switch
(
- Contribution to journal › Article
- 2015
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Mark
Time Scales of Conformational Gating in a Lipid-Binding Protein
(
- Contribution to journal › Article
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Mark
Reaching beyond HIV/HCV: nelfinavir as a potential starting point for broad-spectrum protease inhibitors against dengue and chikungunya virus
(
- Contribution to journal › Article
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Mark
Longitudinal relaxation in dipole-coupled homonuclear three-spin systems: Distinct correlations and odd spectral densities.
(
- Contribution to journal › Article
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Mark
Native state dynamics affects the folding transition of porcine pancreatic phospholipase A2.
(
- Contribution to journal › Article
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Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
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Mark
Heat Shock Protein 90 (Hsp90) as Anti-cancer Target for Drug Discovery: An Ample Computational Perspective.
(
- Contribution to journal › Scientific review
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Mark
Effect of T68A/N126Y mutations on the conformational and ligand binding landscape of Coxsackievirus B3 3C protease.
(
- Contribution to journal › Article
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Mark
Hydrodynamic Forces on Macromolecules Protruding from Lipid Bilayers Due to External Liquid Flows.
(
- Contribution to journal › Article
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Mark
How amide hydrogens exchange in native proteins.
(
- Contribution to journal › Article
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Mark
The A beta 40 and A beta 42 peptides self-assemble into separate homomolecular fibrils in binary mixtures but cross-react during primary nucleation
(
- Contribution to journal › Article
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Mark
Site-Specific Protonation Kinetics of Acidic Side Chains in Proteins Determined by pH-Dependent Carboxyl (13)C NMR Relaxation.
(
- Contribution to journal › Article
- 2014
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Mark
Charge Dependent Retardation of Amyloid beta Aggregation by Hydrophilic Proteins
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- Contribution to journal › Article
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Reply to "Comment on 'Hydration and Mobility of Trehalose in Aqueous Solution'"
(
- Contribution to journal › Debate/Note/Editorial
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Underlying mechanisms behind adhesion of fermented milk to packaging surfaces
(
- Contribution to journal › Article
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Mark
Multidimensional Cramér-Rao Lower Bound for Non-uniformly Sampled NMR Signals
2014) 22nd European Signal Processing Conference - EUSIPCO 2014(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Functional role of the MrpA- and MrpD-homologous protein subunits in enzyme complexes evolutionary related to respiratory chain complex I.
(
- Contribution to journal › Article
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Mark
Computational design of a leucine-rich repeat protein with a predefined geometry.
(
- Contribution to journal › Article
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Mark
Effect of patchwise slip on fluid flow
(
- Contribution to journal › Article
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Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
(
- Contribution to journal › Article
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Mark
The Na(+) transport in Gram-positive bacteria defect in the Mrp antiporter complex measured with (23)Na-NMR.
(
- Contribution to journal › Article