标题
Host Dynamics under General-Purpose Force Fields
作者
关键词
-
出版物
MOLECULES
Volume 28, Issue 16, Pages 5940
出版商
MDPI AG
发表日期
2023-08-09
DOI
10.3390/molecules28165940
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。- Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient
- (2023) Zhaoxi Sun et al. MOLECULES
- A General Picture of Cucurbit[8]uril Host–Guest Binding: Recalibrating Bonded Interactions
- (2023) Zhaoxi Sun et al. MOLECULES
- SAMPL9 blind predictions using nonequilibrium alchemical approaches
- (2022) Piero Procacci et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations
- (2022) Zhaoxi Sun et al. Advanced Theory and Simulations
- Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: I. Standard procedure
- (2022) Xiao Liu et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
- (2022) Zhaoxi Sun et al. CARBOHYDRATE POLYMERS
- Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant
- (2022) Xiao Liu et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Molecular modelling of ionic liquids: Physical properties of species with extremely long aliphatic chains from a near-optimal regime
- (2022) Zhaoxi Sun et al. JOURNAL OF MOLECULAR LIQUIDS
- SAMPL7 blind predictions using nonequilibrium alchemical approaches
- (2021) Piero Procacci et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water
- (2021) Henry S. Ashbaugh et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling
- (2021) Esra Boz et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
- (2021) João Morado et al. Journal of Chemical Information and Modeling
- Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy
- (2021) Martina Bertazzo et al. Journal of Chemical Theory and Computation
- SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules
- (2021) Basak Koca Fındık et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Evolution of the Free Energy Landscapes of n-Alkane Guests Bound within Supramolecular Complexes
- (2021) Busayo D. Alagbe et al. JOURNAL OF PHYSICAL CHEMISTRY B
- BAR‐Based Multi‐Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region
- (2021) Zhaoxi Sun et al. Advanced Theory and Simulations
- A General Picture of Cucurbit[8]uril Host–Guest Binding
- (2021) Zhaoxi Sun et al. Journal of Chemical Information and Modeling
- A computational study of competing conformational selection and induced fit in an abiotic system
- (2021) Remy F. Lalisse et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Why 2,6-di-methyl-β-cyclodextrin can encapsulate OH-substituted naphthalenes better than β-cyclodextrin: Binding pose, non-covalent interaction and solvent effect
- (2021) Ke Chen et al. Computational and Theoretical Chemistry
- SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations
- (2020) Zhaoxi Sun et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- SAMPL7 TrimerTrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations
- (2020) Zhaoxi Sun JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations
- (2020) Zhe Huai et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software
- (2020) Yuriy Khalak et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- A theoretical investigation on the encapsulation process of mepivacaine into β-cyclodextrin
- (2019) Paulo Henrique S. Paulino et al. CHEMICAL PHYSICS LETTERS
- Cyclodextrins: structure, physicochemical properties and pharmaceutical applications
- (2018) Phatsawee Jansook et al. INTERNATIONAL JOURNAL OF PHARMACEUTICS
- B97-3c: A revised low-cost variant of the B97-D density functional method
- (2018) Jan Gerit Brandenburg et al. JOURNAL OF CHEMICAL PHYSICS
- Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution
- (2018) Julia Gebhardt et al. JOURNAL OF PHYSICAL CHEMISTRY B
- SAMPL6 host–guest blind predictions using a non equilibrium alchemical approach
- (2018) Piero Procacci et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
- (2018) Octav Caldararu et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Guest Controlled Nonmonotonic Deep Cavity Cavitand Assembly State Switching
- (2017) Du Tang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Carboxylatopillar[n]arenes: a versatile class of water soluble synthetic receptors
- (2017) Suvankar Dasgupta et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Evaluation of Generalized Born Models for Large Scale Affinity Prediction of Cyclodextrin Host–Guest Complexes
- (2016) Haiyang Zhang et al. Journal of Chemical Information and Modeling
- Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands
- (2016) Matthew R. Sullivan et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Host-Guest Complexes of Carboxylated Pillar[ n ]arenes With Drugs
- (2016) Nial J. Wheate et al. JOURNAL OF PHARMACEUTICAL SCIENCES
- Nanosupramolecular assembly of amphiphilic guest mediated by cucurbituril for doxorubicin delivery
- (2016) Xianjing Wu et al. RSC Advances
- Cyclodextrins in drug delivery systems
- (2015) F.J. Otero-Espinar et al. JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
- Water-Soluble Pillar[7]arene: Synthesis, pH-Controlled Complexation with Paraquat, and Application in Constructing Supramolecular Vesicles
- (2014) Zhengtao Li et al. ORGANIC LETTERS
- Cucurbit[n]uril based supramolecular assemblies: tunable physico-chemical properties and their prospects
- (2011) Achikanath C. Bhasikuttan et al. CHEMICAL COMMUNICATIONS
- Nonmonotonic Assembly of a Deep-Cavity Cavitand
- (2011) Haiying Gan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Cyclodextrin based novel drug delivery systems
- (2008) Amber Vyas et al. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
- Cucurbit[n]urils (n=7, 8) binding of camptothecin and the effects on solubility and reactivity of the anticancer drug
- (2008) Nan Dong et al. SUPRAMOLECULAR CHEMISTRY
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