Discover open access scientific publications

Search, annotate, share and cite publications

Publications in Theoretical Chemistry

GRIFFIN: A Versatile Methodology for Optimization of Protein−Lipid Interfaces for Membrane Protein Simulations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2011English

Conformational Heterogeneity of Unbound Proteins Enhances Recognition in Protein–Protein Encounters

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

Examining the Assumptions Underlying Continuum-Solvent Models

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Stress Analysis at the Molecular Level: A Forced Cucurbituril-Guest Dissociation Pathway

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2010English

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

CC/DFT Route Toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2015English

Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

How Rhodopsin Tunes the Equilibrium Between Protonated and Deprotonated Forms of the Retinal Chromophore

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? The Curse of Exponential Averaging

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2026 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy