Anna Berteotti

Loss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculations

Innovative scattering analysis shows that hydrophobic disordered proteins are expanded in water

Characterizing and explaining the impact of disease-associated mutations in proteins without known structures or structural homologs

Global analysis of protein folding using massively parallel design, synthesis, and testing

Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions

Potent α-amino-β-lactam carbamic acid ester as NAAA inhibitors. Synthesis and structure–activity relationship (SAR) studies

Choreographing an enzyme's dance

Assessing the accuracy of physical models used in protein-folding simulations: quantitative evidence from long molecular dynamics simulations

Protein dynamics and enzyme catalysis: Insights from simulations

Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain

Predicting and designing therapeutics against the Nipah virus

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

Oncogenic Mutations Counteract Intrinsic Disorder in the EGFR Kinase and Promote Receptor Dimerization

Development of covalent NLRP3 inflammasome inhibitors: Chemistry and biological activity

The mystery of membrane organization: composition, regulation and roles of lipid rafts

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Metadynamics

Computer Simulation of Liquids

Targeted Covalent Inhibitors for Drug Design

Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design

Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting

Biomolecular Simulation: A Computational Microscope for Molecular Biology

Molecular Docking: Shifting Paradigms in Drug Discovery

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

Interleukin-1 and the Inflammasome as Therapeutic Targets in Cardiovascular Disease

PLUMED 2: New feathers for an old bird

Revisiting the PD-1 pathway

Type II Kinase Inhibitors Show an Unexpected Inhibition Mode against Parkinson’s Disease-Linked LRRK2 Mutant G2019S

A Heck–Matsuda Process for the Synthesis of β‐Arylethenesulfonyl Fluorides: Selectively Addressable Bis‐electrophiles for SuFEx Click Chemistry

Metadynamics in the conformational space nonlinearly dimensionally reduced by Isomap

cp2k: atomistic simulations of condensed matter systems

Hyper-Progressive Disease: The Potential Role and Consequences of T-Regulatory Cells Foiling Anti-PD-1 Cancer Immunotherapy

Synthesis, Structure–Activity, and Structure–Stability Relationships of 2‐Substituted‐N‐(4‐oxo‐3‐oxetanyl) N‐Acylethanolamine Acid Amidase (NAAA) Inhibitors

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning

Protein Conformational Transitions: The Closure Mechanism of a Kinase Explored by Atomistic Simulations

Effect of Urea on the β-Hairpin Conformational Ensemble and Protein Denaturation Mechanism

Synthesis, Biological Evaluation, and 3D QSAR Study of 2-Methyl-4-oxo-3-oxetanylcarbamic Acid Esters as N-Acylethanolamine Acid Amidase (NAAA) Inhibitors

Molecular mechanism of SHP2 activation by PD-1 stimulation

Predicting the Reactivity of Nitrile-Carrying Compounds with Cysteine: A Combined Computational and Experimental Study

Synthesis and Structure–Activity Relationship (SAR) of 2-Methyl-4-oxo-3-oxetanylcarbamic Acid Esters, a Class of Potent N-Acylethanolamine Acid Amidase (NAAA) Inhibitors