标题
Multireference Generalization of the Weighted Thermodynamic Perturbation Method
作者
关键词
-
出版物
JOURNAL OF PHYSICAL CHEMISTRY A
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2022-10-28
DOI
10.1021/acs.jpca.2c06201
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Selectivity of parvalbumin B protein binding to Ca2+ and Mg2+ at an ab initio QM/MM level using the reference-potential method
- (2022) Shuwei Jin et al. CHINESE JOURNAL OF CHEMICAL PHYSICS
- Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
- (2022) Basile Herzog et al. Journal of Chemical Theory and Computation
- High-Accuracy Semiempirical Quantum Models Based on a Minimal Training Set
- (2022) Cong Huy Pham et al. Journal of Physical Chemistry Letters
- Permutation-Invariant-Polynomial Neural-Network-Based Δ-Machine Learning Approach: A Case for the HO2 Self-Reaction and Its Dynamics Study
- (2022) Yang Liu et al. Journal of Physical Chemistry Letters
- DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models
- (2022) Denghui Lu et al. Journal of Chemical Theory and Computation
- Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions
- (2022) Timothy J. Giese et al. Journal of Chemical Theory and Computation
- Machine Learning of Coupled Cluster (T)-Energy Corrections via Delta (Δ)-Learning
- (2022) Marcel Ruth et al. Journal of Chemical Theory and Computation
- Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning
- (2022) Fenris Lu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning
- (2021) Pablo A. Unzueta et al. Journal of Chemical Theory and Computation
- Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM
- (2021) Jia-Ning Wang et al. Journal of Chemical Theory and Computation
- Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
- (2021) Lennard Böselt et al. Journal of Chemical Theory and Computation
- Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis
- (2021) Timothy J. Giese et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions
- (2021) Xiaoliang Pan et al. Journal of Chemical Theory and Computation
- Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force
- (2021) Bryant Kim et al. Journal of Chemical Theory and Computation
- Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials
- (2021) Andrea Rizzi et al. Journal of Physical Chemistry Letters
- Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution
- (2021) Jinzhe Zeng et al. Journal of Chemical Theory and Computation
- Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene
- (2021) Makena A. Dettmann et al. Journal of Chemical Theory and Computation
- Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential
- (2021) Yuanfei Xue et al. JOURNAL OF PHYSICAL CHEMISTRY A
- DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
- (2020) Yuzhi Zhang et al. COMPUTER PHYSICS COMMUNICATIONS
- Hierarchical machine learning of potential energy surfaces
- (2020) Pavlo O. Dral et al. JOURNAL OF CHEMICAL PHYSICS
- Multi-level free energy simulation with a staged transformation approach
- (2020) Shingo Ito et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning
- (2020) Tomas Bucko et al. Journal of Chemical Theory and Computation
- Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States
- (2020) Wenxin Hu et al. Journal of Chemical Theory and Computation
- An Ontology for Facilitating Discussion of Catalytic Strategies of RNA-Cleaving Enzymes
- (2019) Philip C. Bevilacqua et al. ACS Chemical Biology
- Accurate Quantum Chemical Free Energies at Affordable Cost
- (2019) GiovanniMaria Piccini et al. Journal of Physical Chemistry Letters
- Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett’s Acceptance Ratio Methods
- (2019) Timothy J. Giese et al. Journal of Chemical Theory and Computation
- Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory
- (2019) Bilal Chehaibou et al. Journal of Chemical Theory and Computation
- DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
- (2018) Han Wang et al. COMPUTER PHYSICS COMMUNICATIONS
- A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method
- (2018) Timothy J. Giese et al. Journal of Chemical Theory and Computation
- Importance of Understanding Fundamental Chemical Mechanisms
- (2018) Vicente Talanquer JOURNAL OF CHEMICAL EDUCATION
- Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation
- (2018) Pengfei Li et al. Journal of Chemical Theory and Computation
- Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level
- (2017) Meiting Wang et al. Journal of Chemical Information and Modeling
- Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation
- (2016) Timothy J. Giese et al. Journal of Chemical Theory and Computation
- Designing Free Energy Surfaces That Match Experimental Data with Metadynamics
- (2015) Andrew D. White et al. Journal of Chemical Theory and Computation
- Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
- (2015) Raghunathan Ramakrishnan et al. Journal of Chemical Theory and Computation
- New QM/MM implementation of the DFTB3 method in the gromacs package
- (2015) Tomáš Kubař et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Guidelines for the analysis of free energy calculations
- (2015) Pavel V. Klimovich et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- A Stochastic Solution to the Unbinned WHAM Equations
- (2015) Bin W. Zhang et al. Journal of Physical Chemistry Letters
- Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
- (2015) Gui-Juan Cheng et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mechanistic Insights into RNA Transphosphorylation from Kinetic Isotope Effects and Linear Free Energy Relationships of Model Reactions
- (2014) Haoyuan Chen et al. CHEMISTRY-A EUROPEAN JOURNAL
- XSEDE: Accelerating Scientific Discovery
- (2014) John Towns et al. COMPUTING IN SCIENCE & ENGINEERING
- Direct Validation of the Single Step Classical to Quantum Free Energy Perturbation
- (2014) Christopher Cave-Ayland et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Linear free energy relationships in RNA transesterification: theoretical models to aid experimental interpretations
- (2014) Ming Huang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Roadmaps through Free Energy Landscapes Calculated Using the Multidimensional vFEP Approach
- (2013) Tai-Sung Lee et al. Journal of Chemical Theory and Computation
- Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
- (2013) Stephen J. Klippenstein et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Theory of binless multi-state free energy estimation with applications to protein-ligand binding
- (2012) Zhiqiang Tan et al. JOURNAL OF CHEMICAL PHYSICS
- A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations
- (2012) Tai-Sung Lee et al. Journal of Chemical Theory and Computation
- DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
- (2011) Michael Gaus et al. Journal of Chemical Theory and Computation
- Umbrella sampling
- (2011) Johannes Kästner Wiley Interdisciplinary Reviews-Computational Molecular Science
- Umbrella integration in two or more reaction coordinates
- (2009) Johannes Kästner JOURNAL OF CHEMICAL PHYSICS
- λ-Dynamics free energy simulation methods
- (2009) Jennifer L. Knight et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Some recent techniques for free energy calculations
- (2009) Eric Vanden-Eijnden JOURNAL OF COMPUTATIONAL CHEMISTRY
- Basic ingredients of free energy calculations: A review
- (2009) Clara D. Christ et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water
- (2009) Halvor S. Hansen et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Statistically optimal analysis of samples from multiple equilibrium states
- (2008) Michael R. Shirts et al. JOURNAL OF CHEMICAL PHYSICS
- Optimization methods for finding minimum energy paths
- (2008) Daniel Sheppard et al. JOURNAL OF CHEMICAL PHYSICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started