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Method for estimating the configurational entropy of macromolecules

https://doi.org/10.1021/ma50003a019
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Protein Dynamics: From Structure to Function
inferred← citeshttps://doi.org/10.1007/978-1-4020-9741-6_18openalex-snapshot
Microscopic mechanics of biomolecules in living cells
inferred← citeshttps://doi.org/10.1007/978-1-4613-1023-5_18openalex-snapshot
Conformational Kinetics of Aliphatic Chains
inferred← citeshttps://doi.org/10.1007/978-1-4613-1571-1_8openalex-snapshot
The Role of Electrostatic Interactions in the Structure of Globular Proteins
inferred← citeshttps://doi.org/10.1007/978-1-4684-5745-2_17openalex-snapshot
Molecular Dynamics: Applications to Proteins
inferred← citeshttps://doi.org/10.1007/978-1-4684-6363-7_5openalex-snapshot
Classical Molecular Dynamics Simulations: Algorithms and Applications, Stochastic Dynamics, and Free Energies
inferred← citeshttps://doi.org/10.1007/978-1-4899-1349-4_21openalex-snapshot
Structure and Dynamics of Membrane Proteins
inferred← citeshttps://doi.org/10.1007/978-1-4939-2343-4_26openalex-snapshot
Calculating Binding Free Energies for Protein–Carbohydrate Complexes
inferred← citeshttps://doi.org/10.1007/978-1-61779-465-0_21openalex-snapshot
Estimation of Conformational Entropy in Protein–Ligand Interactions: A Computational Perspective
inferred← citeshttps://doi.org/10.1007/978-3-030-05282-9_1openalex-snapshot
Free Energy-Based Methods to Understand Drug Resistance Mutations
inferred← citeshttps://doi.org/10.1007/978-3-030-35702-3_8openalex-snapshot
Slow Collective Variables of Macromolecular Systems
inferred← citeshttps://doi.org/10.1007/978-3-031-34839-6_13openalex-snapshot
Principal Components Analysis of Biological Systems
inferred← citeshttps://doi.org/10.1007/978-3-319-02970-2_4openalex-snapshot
Generative Models of Conformational Dynamics
inferred← citeshttps://doi.org/10.1007/978-3-642-02008-7_10openalex-snapshot
An Online Approach for Mining Collective Behaviors from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1007/978-3-642-17590-9_3openalex-snapshot
Modeling of Proteins and Their Interactions with Solvent
inferred← citeshttps://doi.org/10.1007/978-3-642-40193-0_9openalex-snapshot
Modeling Autonomous Supramolecular Assembly
inferred← citeshttps://doi.org/10.1007/978-3-642-56080-4_6openalex-snapshot
The Sigma MD Program and a Generic Interface Applicable to Multi-Functional Programs with Complex, Hierarchical Command Structure
inferred← citeshttps://doi.org/10.1007/978-3-642-71705-5_4openalex-snapshot
Multiple Conformational States of Myoglobin: A Molecular Dynamics Analysis
inferred← citeshttps://doi.org/10.1007/978-3-662-08994-1_14openalex-snapshot
Multi-basin dynamics of a protein in aqueous solution
inferred← citeshttps://doi.org/10.1007/978-90-481-3034-4_16openalex-snapshot
Challenges for Computer Simulations in Drug Design
inferred← citeshttps://doi.org/10.1007/978-94-007-5297-9_32openalex-snapshot
Molecular Dynamics Study of Glutathione S-Transferase: Structure and Binding Character of Glutathione
inferred← citeshttps://doi.org/10.1007/978-94-009-0489-7_30openalex-snapshot
Protein dynamics in the photosynthetic reaction center: the electron transfer from cytochrome c to the special pair.
inferred← citeshttps://doi.org/10.1007/978-94-009-1043-0_7openalex-snapshot
Models of Conformational Dynamics
inferred← citeshttps://doi.org/10.1007/978-94-010-0147-2_14openalex-snapshot
Mechanics of elastin: molecular mechanism of biological elasticity and its relationship to contraction
inferred← citeshttps://doi.org/10.1007/978-94-010-9063-6_31openalex-snapshot
Normal modes of crambin and molecular dynamics for structure prediction
inferred← citeshttps://doi.org/10.1007/978-94-010-9063-6_58openalex-snapshot
Incomplete equilibration: A source of error in free energy calculations
inferred← citeshttps://doi.org/10.1007/978-94-017-1120-3_12openalex-snapshot
Normal mode analysis of biomolecular dynamics
inferred← citeshttps://doi.org/10.1007/978-94-024-1069-3_12openalex-snapshot
Protein Dynamics: From Structure to Function
inferred← citeshttps://doi.org/10.1007/978-981-13-8719-7_7openalex-snapshot
Advances in the Computational Identification of Allosteric Sites and Pathways in Proteins
inferred← citeshttps://doi.org/10.1007/978-981-96-3364-7_4openalex-snapshot
Generalized Langevin Theory of a Biomolecule-in-Water System
inferred← citeshttps://doi.org/10.1007/bf00195445openalex-snapshot
Conformational transition of an ?-helix studied by molecular dynamics
inferred← citeshttps://doi.org/10.1007/bf00719591openalex-snapshot
On the ??? transition by deformation of highly oriented poly(vinylidene fluoride)
inferred← citeshttps://doi.org/10.1007/bf01531994openalex-snapshot
Dynamic simulation as an essential tool in molecular modeling
inferred← citeshttps://doi.org/10.1007/s00214-006-0076-6openalex-snapshot
Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1007/s00214-010-0832-5openalex-snapshot
Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes
inferred← citeshttps://doi.org/10.1007/s00214-012-1272-1openalex-snapshot
Binding free energy, energy and entropy calculations using simple model systems
inferred← citeshttps://doi.org/10.1007/s00894-007-0261-0openalex-snapshot
Electrostatic interactions play an essential role in DNA repair and cold-adaptation of Uracil DNA glycosylase
inferred← citeshttps://doi.org/10.1007/s00894-011-1238-6openalex-snapshot
Molecular dynamics modeling of the sub-THz vibrational absorption of thioredoxin from E. coli
inferred← citeshttps://doi.org/10.1007/s10562-015-1495-6openalex-snapshot
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends
inferred← citeshttps://doi.org/10.1007/s10570-012-9774-5openalex-snapshot
Deformation of cellulose nanocrystals: entropy, internal energy and temperature dependence
inferred← citeshttps://doi.org/10.1007/s10820-008-9104-2openalex-snapshot
Microscopic mechanics of biomolecules in living cells
inferred← citeshttps://doi.org/10.1007/s10822-020-00351-9openalex-snapshot
SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations
inferred← citeshttps://doi.org/10.1007/s10822-022-00475-0openalex-snapshot
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: I. Standard procedure
inferred← citeshttps://doi.org/10.1007/s10822-022-00487-wopenalex-snapshot
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant
inferred← citeshttps://doi.org/10.1007/s10822-026-00804-7openalex-snapshot
A combined study of molecular dynamics simulations, information theory, molecular graph theory, and machine learning in protein structure and dynamics
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