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Lista de obras de Karl Frederick Freed

A Membrane Burial Potential with H-Bonds and Applications to Curved Membranes and Fast Simulations

artículo científico publicado en 2018

A Probabilistic Graphical Model for Ab Initio Folding

artículo científico publicado en 2009

A novel implicit solvent model for simulating the molecular dynamics of RNA

scientific article published on September 2013

A probabilistic and continuous model of protein conformational space for template-free modeling

artículo científico publicado en 2010

A simple method for faster nonbonded force evaluations

artículo científico publicado en 2005

A theory of interactions between polarizable dielectric spheres

artículo científico publicado en 2016

Accurate calculation of side chain packing and free energy with applications to protein molecular dynamics

Actin polymerization under pressure: a theoretical study

scientific article published on 01 January 2007

Advances in the generalized entropy theory of glass-formation in polymer melts

artículo científico publicado en 2014

All-atom fast protein folding simulations: the villin headpiece

artículo científico publicado en 2002

An exactly solvable model of hierarchical self-assembly

artículo científico publicado en 2009

Analytic density-functional self-consistent-field theory of diblock copolymers near patterned surfaces

artículo científico publicado en 2004

Analytical solution for steady-state populations in the self-assembly of microtubules from nucleating sites

artículo científico publicado en 2002

Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion states ⬇️

artículo científico publicado el 28 de agosto de 2011

Application of the entropy theory of glass formation to poly(alpha-olefins)

artículo científico publicado en 2009

Automated Real-Space Refinement of Protein Structures Using a Realistic Backbone Move Set ⬇️

artículo científico publicado el 17 de agosto de 2011

Benchmarking all-atom simulations using hydrogen exchange

artículo científico publicado en 2014

Benchmarking implicit solvent folding simulations of the amyloid beta(10-35) fragment

artículo científico publicado en 2008

Beyond Flory-Huggins Theory: New Classes of Blend Miscibility Associated with Monomer Structural Asymmetry

artículo científico publicado en 2002

Communication: Cosolvency and cononsolvency explained in terms of a Flory-Huggins type theory

artículo científico publicado en 2015

Communication: The simplified generalized entropy theory of glass-formation in polymer melts

artículo científico publicado en 2015

Communication: Towards first principles theory of relaxation in supercooled liquids formulated in terms of cooperative motion

artículo científico publicado en 2014

Comparative Study of the Collective Dynamics of Proteins and Inorganic Nanoparticles

artículo científico publicado en 2017

Comparison of low-order multireference many-body perturbation theories

artículo científico publicado en 2005

Competition between self-assembly and surface adsorption

artículo científico publicado en 2009

Compressible models of equilibrium polymerization

scientific article published on 01 November 2005

Concentration fluctuations in miscible polymer blends: influence of temperature and chain rigidity

artículo científico publicado en 2014

Context and force field dependence of the loss of protein backbone entropy upon folding using realistic denatured and native state ensembles

artículo científico publicado en 2012

Convergence behavior of multireference perturbation theory: Forced degeneracy and optimization partitioning applied to the beryllium atom

artículo científico publicado en 1996

Cooperative folding near the downhill limit determined with amino acid resolution by hydrogen exchange

artículo científico publicado en 2016

Cooperativity in self-limiting equilibrium self-associating systems

artículo científico publicado en 2012

Crossover renormalization-group approach to semi-infinite inhomogeneous critical behavior

scientific article published on 01 September 1987

Crowding induced self-assembly and enthalpy-entropy compensation

scientific article published on 21 September 2009

De novo prediction of protein folding pathways and structure using the principle of sequential stabilization

artículo científico publicado en 2012

Dense self-interacting lattice trees with specified topologies: From light to dense branching

scientific article published on 01 May 1992

Dielectric virial expansion of polarizable dipolar spheres

artículo científico publicado en 2018

Direct computation of characteristic temperatures and relaxation times for glass-forming polymer liquids

artículo científico publicado en 2005

Does equilibrium polymerization describe the dynamic heterogeneity of glass-forming liquids?

scientific article published on 01 October 2006

Dynamics of electronic dephasing in the Fenna–Matthews–Olson complex

article published in 2010

Electronic structure of the calcium monohydroxide radical

scientific article published on 01 January 2005

Electrostatic solvation energy for two oppositely charged ions in a solvated protein system: salt bridges can stabilize proteins

artículo científico publicado en 2010

Entropy theory of polymer glass formation revisited. I. General formulation

Entropy−Enthalpy Compensation in Chemical Reactions and Adsorption: An Exactly Solvable Model ⬇️

artículo científico publicado el 2 de febrero de 2011

Equilibrium polymerization models of re-entrant self-assembly

artículo científico publicado en 2009

Erratum: "Ionic strength independence of charge distributions in solvation of biomolecules" [J. Chem. Phys. 141, 22D503 (2014)].

artículo científico publicado en 2016

Even with nonnative interactions, the updated folding transition states of the homologs Proteins G & L are extensive and similar

artículo científico publicado en 2015

Excluded volume effect on quasielastic neutron scattering from concentrated polymer solutions

Explanation for the Inversion of an UCST Phase Diagram to a LCST Diagram in Binary Polybutadiene Blends

Extended structures in RNA folding intermediates are due to nonnative interactions rather than electrostatic repulsion

artículo científico publicado en 2010

Extension of lattice cluster theory to strongly interacting, self-assembling polymeric systems

Flory-Huggins model of equilibrium polymerization and phase separation in the Stockmayer fluid

artículo científico publicado en 2004

Folding and misfolding of the papillomavirus E6 interacting peptide E6ap

artículo científico publicado en 2003

Fragility of glass-forming polymer liquids

artículo científico publicado en 2005

General approach to polymer chains confined by interacting boundaries ⬇️

artículo científico publicado el 7 de septiembre de 2010

General approach to polymer chains confined by interacting boundaries. II. Flow through a cylindrical nano-tube

scientific article published on 01 October 2011

General discussion

General discussion

General discussion

General discussion

Generalized Entropy Theory of Polymer Glass Formation

Generalized entropy theory of glass-formation in fully flexible polymer melts. ⬇️

artículo científico publicado en 2016

Generation of potential energy curves for the X1Sigma(+)g, B1Delta(+)g, and B'1Sigma(+)g states of C2 using the effective valence shell Hamiltonian method

scientific article published on 01 April 2005

Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

artículo científico publicado en 2010

Geometry optimization using improved virtual orbitals: a complete active space numerical gradient approach

artículo científico publicado en 2007

Helix, sheet, and polyproline II frequencies and strong nearest neighbor effects in a restricted coil library

artículo científico publicado en 2005

Image method for electrostatic energy of polarizable dipolar spheres.

artículo científico publicado en 2017

Image method for induced surface charge from many-body system of dielectric spheres.

artículo científico publicado en 2016

Improved virtual orbital multireference Møller-Plesset study of the ground and excited electronic states of protonated acetylene, C2H3+

artículo científico publicado en 2008

Influence of Monomer Molecular Structure on the Miscibility of Polymer Blends

article

Influence of Stiffness, Monomer Structure, and Energetic Asymmetries on Polymer Blend Miscibilities: Applications to Polyolefins

Influence of monomer molecular structure on the glass transition in polymers I. Lattice cluster theory for the configurational entropy

Influence of nonlinear electrostatics on transfer energies between liquid phases: charge burial is far less expensive than Born model.

artículo científico publicado en 2008

Influence of small rings on the thermodynamics of equilibrium self-assembly

artículo científico publicado en 2012

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

artículo científico publicado en 2017

Investigations into sequence and conformational dependence of backbone entropy, inter-basin dynamics and the Flory isolated-pair hypothesis for peptides

artículo científico publicado en 2003

Ionic strength independence of charge distributions in solvation of biomolecules

artículo científico publicado en 2014

Langevin-Debye model for nonlinear electrostatic screening of solvated ions

artículo científico publicado en 2009

Large-scale context in protein folding: villin headpiece

artículo científico publicado en 2003

Lattice Cluster Theory for Pedestrians: The Incompressible Limit and the Miscibility of Polyolefin Blends

article

Lattice cluster theory for dense, thin polymer films

artículo científico publicado en 2015

Lattice cluster theory for polymer melts with specific interactions ⬇️

artículo científico publicado en 2014

Lattice cluster theory of associating polymers. I. Solutions of linear telechelic polymer chains

Lattice cluster theory of associating polymers. II. Enthalpy and entropy of self-assembly and Flory-Huggins interaction parameter χ for solutions of telechelic molecules

artículo científico publicado en 2012

Lattice cluster theory of associating polymers. IV. Phase behavior of telechelic polymer solutions

artículo científico publicado en 2012

Lattice cluster theory of associating telechelic polymers. III. Order parameter and average degree of self-assembly, transition temperature, and specific heat

artículo científico publicado en 2012

Lattice model of equilibrium polymerization. V. Scattering properties and the width of the critical regime for phase separation

artículo científico publicado en 2006

Lattice model of equilibrium polymerization. VI. Measures of fluid "complexity" and search for generalized corresponding states

artículo científico publicado en 2007

Lattice model of equilibrium polymerization. VII. Understanding the role of "cooperativity" in self-assembly

artículo científico publicado en 2008

Lattice model of linear telechelic polymer melts. I. Inclusion of chain semiflexibility in the lattice cluster theory

artículo científico publicado en 2015

Lattice model of linear telechelic polymer melts. II. Influence of chain stiffness on basic thermodynamic properties

artículo científico publicado en 2015

Lattice theory for binding of linear polymers to a solid substrate from polymer melts. II. Influence of van der Waals interactions and chain semiflexibility on molecular binding and adsorption

artículo científico publicado en 2019

Lattice theory for binding of linear polymers to a solid substrate from polymer melts: I. Influence of chain connectivity on molecular binding and adsorption

artículo científico publicado en 2019

Lattice theory of competitive binding: Influence of van der Waals interactions on molecular binding and adsorption to a solid substrate from binary liquid mixtures

scientific article published on 01 July 2018

Long time dynamics of Met-enkephalin: comparison of explicit and implicit solvent models

artículo científico publicado en 2002

Long-time dynamics of Met-enkephalin: comparison of theory with Brownian dynamics simulations

artículo científico publicado en 1999

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

artículo científico publicado en 2014

Mimicking the folding pathway to improve homology-free protein structure prediction.

artículo científico publicado en 2009

Minimal model of relaxation in an associating fluid: viscoelastic and dielectric relaxations in equilibrium polymer solutions

scientific article published on 01 November 2006

Minimalist representations and the importance of nearest neighbor effects in protein folding simulations

artículo científico publicado en 2006

Mixtures of lattice polymers with structured monomers

scientific article published on 01 April 2004

Mixtures of two self- and mutually-associating liquids: Phase behavior, second virial coefficients, and entropy-enthalpy compensation in the free energy of mixing

artículo científico publicado en 2017

Modeling large regions in proteins: applications to loops, termini, and folding

artículo científico publicado en 2012

Modeling the Hydration Layer around Proteins: Applications to Small- and Wide-Angle X-Ray Scattering ⬇️

artículo científico publicado el 19 de octubre de 2011

Modeling the hydration layer around proteins: HyPred

artículo científico publicado en 2010

Molecular Influences on Miscibility Patterns in Random Copolymer/Homopolymer Binary Blends

artículo científico publicado en 1998

Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

artículo científico publicado en 2010

Molecular origins of cofilin-linked changes in actin filament mechanics

artículo científico publicado en 2013

Multistep relaxation in equilibrium polymer solutions: a minimal model of relaxation in "complex" fluids

artículo científico publicado en 2008

New patterns of polymer blend miscibility associated with monomer shape and size asymmetry

On docking, scoring and assessing protein-DNA complexes in a rigid-body framework

artículo científico publicado en 2012

On the Interpretation of Force-Induced Unfolding Studies of Membrane Proteins Using Fast Simulations

scientific article published on 17 September 2019

Perturbative many-body expansion for electrostatic energy and field for system of polarizable charged spherical ions in a dielectric medium

artículo científico publicado en 2014

Phase behavior and second osmotic virial coefficient for competitive polymer solvation in mixed solvent solutions

artículo científico publicado en 2015

Phase field method for nonequilibrium dynamics of reversible self-assembly systems

artículo científico publicado en 2013

Plasticization and antiplasticization of polymer melts diluted by low molar mass species

artículo científico publicado en 2010

Polypeptide motions are dominated by peptide group oscillations resulting from dihedral angle correlations between nearest neighbors

artículo científico publicado en 2007

Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller-Plesset perturbation theory

artículo científico publicado en 2008

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach ⬇️

artículo científico publicado el 21 de marzo de 2011

Protein structure prediction enhanced with evolutionary diversity: SPEED.

artículo científico publicado en 2010

Psi-constrained simulations of protein folding transition states: implications for calculating

artículo científico publicado en 2009

Quantifying the structural requirements of the folding transition state of protein A and other systems

artículo científico publicado en 2008

Quantum theory of the full pressure dependence of collision induced intersystem crossing

artículo científico publicado en 1985

Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual orbital multireference approach.

artículo científico publicado en 2008

Reduced C(beta) statistical potentials can outperform all-atom potentials in decoy identification

artículo científico publicado en 2007

Relation Between Solvent Quality and Phase Behavior of Ternary Mixtures of Polymers and Two Solvents that Exhibit Cononsolvency

artículo científico publicado en 2016

Relativistic effective valence shell Hamiltonian method: excitation and ionization energies of heavy metal atoms

artículo científico publicado en 2005

Response to Comment on “Innovative scattering analysis shows that hydrophobic disordered proteins are expanded in water”

artículo científico publicado en 2018

Role of monomer structure and compressibility on the properties of multicomponent polymer blends and solutions

article

Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bonds

artículo científico publicado en 2016

Self-assembly by mutual association: basic thermodynamic properties

artículo científico publicado en 2008

Self-assembly in a polymer matrix and its impact on phase separation

artículo científico publicado en 2009

Simplified protein models: predicting folding pathways and structure using amino acid sequences

artículo científico publicado en 2013

Small proteins fold through transition states with native-like topologies

artículo científico publicado en 2006

Solvation effect on conformations of 1,2:dimethoxyethane: charge-dependent nonlinear response in implicit solvent models

artículo científico publicado en 2008

Solvation of polymers as mutual association. I. General theory

artículo científico publicado en 2013

Solvation of polymers as mutual association. II. Basic thermodynamic properties

scientific article published on 01 April 2013

Statistical coil model of the unfolded state: resolving the reconciliation problem

artículo científico publicado en 2005

Surface-interaction exponents for surface susceptibility: Renormalization-group crossover for chi 1

artículo científico publicado en 1985

The Descent into Glass Formation in Polymer Fluids ⬇️

artículo científico publicado el 5 de enero de 2011

The folding transition state of protein L is extensive with nonnative interactions (and not small and polarized).

artículo científico publicado en 2012

The glass transition temperature of polymer melts

artículo científico publicado en 2005

The meaning of the "universal" WLF parameters of glass-forming polymer liquids

artículo científico publicado en 2015

Theoretical studies of the ground and excited state structures of stilbene

artículo científico publicado en 2013

Theory of competitive solvation of polymers by two solvents and entropy-enthalpy compensation in the solvation free energy upon dilution with the second solvent

artículo científico publicado en 2015

Thermodynamic scaling of dynamics in polymer melts: predictions from the generalized entropy theory

scientific article published on 01 June 2013

Toward a Molecular Basis for Understanding the Behavior of Isotopic Polymer Blends: Lattice Cluster Theory Computations for PSD/PSH Blends

article

Trajectory-based training enables protein simulations with accurate folding and Boltzmann ensembles in cpu-hours

artículo científico publicado en 2018

Two coupled semi-infinite systems near criticality

artículo científico publicado en 1986

Two glass transitions in miscible polymer blends?

scientific article published on 01 June 2014

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