The FacetedDBLP logo    Search for: in:

Disable automatic phrases ?     Syntactic query expansion: ?

Searching for Solvation with no syntactic query expansion in all metadata.

Publication years (Num. hits)
1990-1995 (15) 1996-1998 (16) 1999-2001 (17) 2002-2004 (26) 2005-2006 (22) 2007-2008 (21) 2009-2010 (22) 2011 (18) 2012-2013 (19) 2014-2015 (23) 2016-2017 (28) 2018-2020 (34) 2021-2022 (22) 2023 (18) 2024 (3)
Publication types (Num. hits)
article(273) inproceedings(28) phdthesis(3)
GrowBag graphs for keyword ? (Num. hits/coverage)

Group by:
The graphs summarize 24 occurrences of 20 keywords

Results
Found 304 publication records. Showing 304 according to the selection in the facets
Hits ? Authors Title Venue Year Link Author keywords
79Takeshi Yamazaki, Andriy Kovalenko 0001 Theoretical Study of Pressure and Cosolvent Effects on the Solvation Structure of Staphylococcal Nuclease. Search on Bibsonomy ICMENS The full citation details ... 2005 DBLP  DOI  BibTeX  RDF
57Franz Waibl, Johannes Kraml, Monica L. Fernández-Quintero, Johannes R. Loeffler, Klaus R. Liedl Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
57Hwanho Choi, Hongsuk Kang, Hwangseo Park New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms. Search on Bibsonomy J. Cheminformatics The full citation details ... 2013 DBLP  DOI  BibTeX  RDF
48Giovanni Cincilla, David Vidal, Miquel Pons An improved scoring function for suboptimal polar ligand complexes. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2009 DBLP  DOI  BibTeX  RDF Solvation, Drug design, Virtual screening, Docking, Scoring function
48Mohamed Zerara, Jürgen Brickmann, Robert Kretschmer, Thomas E. Exner Parameterization of an empirical model for the prediction of n -octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2009 DBLP  DOI  BibTeX  RDF Solvation and transfer free energies, Hydrophobic effect, Hydrophobic interaction, Brain/blood barrier, Octanol/water, Alkane/water, Cyclohexane/water, LogP
48Wenqi Zhao, Guoliang Xu, Chandrajit L. Bajaj An algebraic spline model of molecular surfaces. Search on Bibsonomy Symposium on Solid and Physical Modeling The full citation details ... 2007 DBLP  DOI  BibTeX  RDF Bernstein-Bezier basis, energetics, polynomial splines, prismatic scaffolds, solvation, error bounds, rate of convergence, molecular surfaces
38Yuchen Sun, Xibing He, Tingjun Hou, Lianjin Cai, Viet Hoang Man, Junmei Wang Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
38Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green Jr. Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
38Johannes Kraml, Florian Hofer 0002, Anna S. Kamenik, Franz Waibl, Ursula Kahler, Michael Schauperl, Klaus R. Liedl Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
38Sergey Gusarov, Bhalchandra S. Pujari, Andriy Kovalenko 0001 Efficient treatment of solvation shells in 3D molecular theory of solvation. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2012 DBLP  DOI  BibTeX  RDF
38Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2010 DBLP  DOI  BibTeX  RDF
38Hongsuk Kang, Hwanho Choi, Hwangseo Park Prediction of Molecular Solvation Free Energy Based on the Optimization of Atomic Solvation Parameters with Genetic Algorithm. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2007 DBLP  DOI  BibTeX  RDF
38Quan Zhu, Ke-Xiang Fu, Xiang-Yuan Li, Zhen Gong, Jian-Yi Ma Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2005 DBLP  DOI  BibTeX  RDF
38Xiang-Yuan Li, Ke-Xiang Fu Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2004 DBLP  DOI  BibTeX  RDF
28V. P. Voloshin, Alexey V. Anikeenko, Nikolai N. Medvedev, Alfons Geiger, D. Stoyan Hydration Shells in Voronoi Tessellations. Search on Bibsonomy ISVD The full citation details ... 2010 DBLP  DOI  BibTeX  RDF topological neighbors, shell volume, solvation shell, Voronoi tessellation
28Kang-Ping Liu, Jinn-Moon Yang A Gaussian Evolutionary Method for Predicting Protein-Protein Interaction Sites. Search on Bibsonomy EvoBIO The full citation details ... 2007 DBLP  DOI  BibTeX  RDF Atomic solvation parameter, Gaussian evolutionary method, protein-protein binding site, protein-protein interactions
20Rezaul Alam Chowdhury, Chandrajit L. Bajaj Multi-level grid algorithms for faster molecular energetics. Search on Bibsonomy Symposium on Solid and Physical Modeling The full citation details ... 2010 DBLP  DOI  BibTeX  RDF
20Md. Afroz Alam, Pradeep Kumar Naik Molecular modelling evaluation of the cytotoxic activity of podophyllotoxin analogues. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2009 DBLP  DOI  BibTeX  RDF Podophyllotoxin, Prime/MM-GBSA, Virtual screening, Molecular docking
20Chandrajit L. Bajaj, Guoliang Xu, Qin Zhang 0005 Higher-Order Level-Set Method and Its Application in Biomolecular Surfaces Construction. Search on Bibsonomy J. Comput. Sci. Technol. The full citation details ... 2008 DBLP  DOI  BibTeX  RDF higher-order spline level-set, geometric partial differential equation, biomolecular surface
20Russell Brown, Ilya Sharapov High-Scalability Parallelization of a Molecular Modeling Application: Performance and Productivity Comparison Between OpenMP and MPI Implementations. Search on Bibsonomy Int. J. Parallel Program. The full citation details ... 2007 DBLP  DOI  BibTeX  RDF Parallel programming, MPI, OpenMP, Molecular modeling
20Christopher M. Wood, H. J. Kadim A Study of Protein Secondary Structure Hydrogen Bonds under Oxidizing Conditions. Search on Bibsonomy FBIT The full citation details ... 2007 DBLP  DOI  BibTeX  RDF
20Susan Jones, Yoichi Mukarami Patch Prediction of Protein Interaction Sites: Validation of a Scoring Function for an Online Server. Search on Bibsonomy BIRD The full citation details ... 2007 DBLP  DOI  BibTeX  RDF homodimer, acessible surface area, prediction, protein-protein interaction, surface patch
20Zhifeng Yun, Samuel J. Keasler, Maoyuan Xie, Zhou Lei, Gabrielle Allen An Innovative Simulation Approach for Water Mediated Attraction Based on Grid Computing. Search on Bibsonomy IMSCCS The full citation details ... 2007 DBLP  DOI  BibTeX  RDF
20Michela Taufer, Chahm An, Andreas Kerstens, Charles L. Brooks III Predictor@Home: A "Protein Structure Prediction Supercomputer' Based on Global Computing. Search on Bibsonomy IEEE Trans. Parallel Distributed Syst. The full citation details ... 2006 DBLP  DOI  BibTeX  RDF Global computing paradigm, public resources, protein conformational sampling, Monte Carlo simulations, molecular dynamics
20A. Asthana, A. K. Chowdhury, A. K. Das, B. L. Tembe Model Dependence of Solvent Separated Sodium Chloride Ion Pairs in Water-DMSO Mixtures. Search on Bibsonomy International Conference on Computational Science (3) The full citation details ... 2006 DBLP  DOI  BibTeX  RDF
20Margarita Albertí, Antonio Laganà, Fernando Pirani, Massimiliano Porrini, David Cappelletti Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters. Search on Bibsonomy ICCSA (1) The full citation details ... 2006 DBLP  DOI  BibTeX  RDF
20Benjamin Almeida, Reema Mahajan, Dieter Kranzlmüller, Jens Volkert, Siegfried Höfinger Probing the Applicability of Polarizable Force-Field Molecular Dynamics for Parallel Architectures: A Comparison of Digital MPI with LAM-MPI and MPICH2. Search on Bibsonomy PVM/MPI The full citation details ... 2005 DBLP  DOI  BibTeX  RDF Polarizable Force Fields, LAM-MPI, MPI, Molecular Dynamics, MPICH2
20Michela Taufer, Chahm An, Andreas Kerstens, Charles L. Brooks III Predictor@Home: A "Protein Structure Prediction Supercomputer" Based on Public-Resource Computing. Search on Bibsonomy IPDPS The full citation details ... 2005 DBLP  DOI  BibTeX  RDF
20Anna Shumilina A Fast Method for Determination of Solvent-Exposed Atoms and Its Possible Applications for Implicit Solvent Models. Search on Bibsonomy ICCSA (1) The full citation details ... 2005 DBLP  DOI  BibTeX  RDF
20Andriy Kovalenko 0001 Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials. Search on Bibsonomy ICMENS The full citation details ... 2004 DBLP  DOI  BibTeX  RDF
20Jon M. Sorenson, Teresa Head-Gordon Matching simulation and experiment (extended abstract): a new simplified model for simulating protein folding. Search on Bibsonomy RECOMB The full citation details ... 2000 DBLP  DOI  BibTeX  RDF
19Daniel R. Roe, Bernard R. Brooks MPI-parallelization of the grid inhomogeneous solvation theory calculation. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2024 DBLP  DOI  BibTeX  RDF
19Jorge M. C. Marques, Frederico V. Prudente Structure and Thermodynamics of Li+Arn Clusters beyond the Second Solvation Shell. Search on Bibsonomy Symmetry The full citation details ... 2024 DBLP  DOI  BibTeX  RDF
19José Ferraz-Caetano, Filipe Teixeira, Dthenifer Cordeiro Santana Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2024 DBLP  DOI  BibTeX  RDF
19Wei Dou 0010, Minhong Chen, Shenggao Zhou Fast iterative method for local steric Poisson-Boltzmann theories in biomolecular solvation. Search on Bibsonomy Comput. Phys. Commun. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Ali Ghiami-Shomami, Christof Hättig Performance of the COSMO solvation model for photoacidity and basicity in water. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Myung Keun Cho, Song-Ho Chong, Sihyun Ham, Seokmin Shin Comparing the influence of explicit and implicit solvation models on site-specific thermodynamic stability of proteins. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Pradip Si, Ajay Jayanth, Oliviero Andreussi Soft-sphere continuum solvation models for nonaqueous solvents. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Aleksandar Lazaric, Viren Pattni, Kaprao Fuegner, Arieh Ben-Naim, Matthias Heyden Solvation free energy arithmetic for small organic molecules. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Sergei F. Vyboishchikov A quick solvation energy estimator based on electronegativity equalization. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Michal Bosy, Matthew W. Scroggs, Timo Betcke, Erik Burman, Christopher D. Cooper Coupling finite and boundary element methods to solve the Poisson-Boltzmann equation for electrostatics in molecular solvation. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Siqin Cao, Michael L. Kalin, Xuhui Huang EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Rabindranath Lo, Anna Masínová, Maximilián Lamanec, Dana Nachtigallova, Pavel Hobza The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Ray Zirui Zhang, Li-Tien Cheng Binary Level Set Method for Variational Implicit Solvation Model. Search on Bibsonomy SIAM J. Sci. Comput. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Diship Srivastava, Niladri Patra Telescoping-Solvation-Box Protocol-Based Umbrella Sampling Method for Potential Mean Force Estimation. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Jiaqi Liu, Jian Wan 0004, Yanliang Ren, Xubo Shao, Xin Xu 0004, Li Rao 0001 DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Sergei F. Vyboishchikov Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Emília P. Barros, Benjamin Ries, Candide Champion, Salomé Rieder, Sereina Riniker Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Jie Ding, Zhongming Wang, Shenggao Zhou Energy dissipative and positivity preserving schemes for large-convection ion transport with steric and solvation effects. Search on Bibsonomy J. Comput. Phys. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Zhan Chen, Yuanzhen Shao A new approach to constrained total variation solvation models and the study of solute-solvent interface profiles. Search on Bibsonomy Comput. Math. Appl. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Orion Archer Cohen, Hugo MacDermott-Opeskin, Lauren Lee, Tingzheng Hou, Kara D. Fong, Ryan Kingsbury, Jingyang Wang, Kristin A. Persson SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations. Search on Bibsonomy J. Open Source Softw. The full citation details ... 2023 DBLP  DOI  BibTeX  RDF
19Dario Vassetti, Frédéric Labat Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
19Leighton Wilson, Robert Krasny, Tyler Luchko Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut-offs. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
19Sergio A. Rodriguez, Jasmine Vy Tran, Spencer J. Sabatino, Andrew S. Paluch Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
19Andreas H. Göller Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
19Kaycee Low, Michelle L. Coote, Ekaterina I. Izgorodina Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
19Dongdong Zhang, Song Xia, Yingkai Zhang Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic Feature-Based Graph Neural Network with Transfer Learning. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
19Yuanzhen Shao, Elizabeth Hawkins, Kai Wang, Zhan Chen A constrained variational model of biomolecular solvation and its numerical implementation. Search on Bibsonomy Comput. Math. Appl. The full citation details ... 2022 DBLP  DOI  BibTeX  RDF
19Bo Li 0078, Zhengfang Zhang, Shenggao Zhou The Calculus of Boundary Variations and the Dielectric Boundary Force in the Poisson-Boltzmann Theory for Molecular Solvation. Search on Bibsonomy J. Nonlinear Sci. The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Elizabeth Hawkins, Yuanzhen Shao, Zhan Chen New variational analysis on the sharp interface of multiscale implicit solvation: general expressions and applications. Search on Bibsonomy Commun. Inf. Syst. The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Sergei F. Vyboishchikov, Alexander A. Voityuk Fast non-iterative calculation of solvation energies for water and non-aqueous solvents. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Alexei M. Nikitin, Vladislava Milchevskaya, Alexander Lyubartsev To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Miquel Garcia-Ratés, Ute Becker, Frank Neese Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Sergei F. Vyboishchikov, Alexander A. Voityuk Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Yashaswi Pathak, Sarvesh Mehta, U. Deva Priyakumar Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Ramin Ansari, Amirata Ghorbani Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions. Search on Bibsonomy CoRR The full citation details ... 2021 DBLP  BibTeX  RDF
19Minhong Chen, Wei Dou 0010, Shenggao Zhou Fast Newton Iterative Method for Local Steric Poisson-Boltzmann Theories in Biomolecular Solvation. Search on Bibsonomy CoRR The full citation details ... 2021 DBLP  BibTeX  RDF
19Zirui Zhang, Li-Tien Cheng Binary Level Set Method for Variational Implicit Solvation Model. Search on Bibsonomy CoRR The full citation details ... 2021 DBLP  BibTeX  RDF
19Peiyuan Gao, Xiu Yang, Yu-Hang Tang, Muqing Zheng, Amity Anderson, Vijayakumar Murugesan, Aaron Hollas, Wei Wang Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery. Search on Bibsonomy CoRR The full citation details ... 2021 DBLP  BibTeX  RDF
19Hyuntae Lim, YounJoon Jung MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning. Search on Bibsonomy J. Cheminformatics The full citation details ... 2021 DBLP  DOI  BibTeX  RDF
19Lieyang Chen Machine Learning and Solvation Theory for Drug Discovery. Search on Bibsonomy 2021   RDF
19Hocine Saadi, Nadia Nouali-Taboudjemat, Abdellatif Rahmoun, Baldomero Imbernon, Horacio Emilio Pérez Sánchez, José M. Cecilia Efficient GPU-based parallelization of solvation calculation for the blind docking problem. Search on Bibsonomy J. Supercomput. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone, Nadia Rega Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Miquel Garcia-Ratés, Frank Neese Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Alhadji Malloum, Jean Jules Fifen, Jeanet Conradie Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Davy Guan, Raymond Lui, Slade Matthews LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Andreas Mecklenfeld, Gabriele Raabe Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Alexei M. Nikitin Non-zero Lennard-Jones parameters for the Toukan-Rahman water model: more accurate calculations of the solvation free energy of organic substances. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19William J. Zamora, Silvana Pinheiro, Kilian German, Clara Pérez-Ràfols, Carles Curutchet, F. Javier Luque Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Vikram Khanna, Jacob I. Monroe, Michael F. Doherty, Baron Peters Performing solvation free energy calculations in LAMMPS using the decoupling approach. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Brian Olson, Anthony Cruz-Balberdy, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Steven Ayoub, Tyler Luchko, Daniel J. McKay, Tom Kurtzman An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Jonathan A. Ouimet, Andrew S. Paluch Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Tobias Hüfner-Wulsdorf, Gerhard Klebe Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Vigneshwari Subramanian, Ekaterina Ratkova, David Palmer 0002, Ola Engkvist, Maxim V. Fedorov, Antonio Llinàs Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Johannes R. Loeffler, Monica L. Fernández-Quintero, Michael Schauperl, Klaus R. Liedl STACKED - Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Tobias Hüfner-Wulsdorf, Gerhard Klebe Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Maria Cecilia Barrera, Miguel Jorge A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Anna S. Kamenik, Johannes Kraml, Florian Hofer 0002, Franz Waibl, Patrick K. Quoika, Ursula Kahler, Michael Schauperl, Klaus R. Liedl Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Juan José Gamboa-Carballo, Anthuan Ferino-Pérez, Vijay Kumar Rana, Joëlle Levalois-Grützmacher, Sarra Gaspard, Luis Alberto Montero-Cabrera, Ulises Javier Jáuregui-Haza Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Julia Gebhardt, Matthias Kiesel, Sereina Riniker, Niels Hansen Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2020 DBLP  DOI  BibTeX  RDF
19Hyuntae Lim, YounJoon Jung MLSolv-A: A Novel Machine Learning-Based Prediction of Solvation Free Energies from Pairwise Atomistic Interactions. Search on Bibsonomy CoRR The full citation details ... 2020 DBLP  BibTeX  RDF
19Xiangyu Jia Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
19Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko 0001 Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
19Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko 0001 Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
19Dipankar Roy, Andriy Kovalenko 0001 Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent. Search on Bibsonomy J. Comput. Aided Mol. Des. The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
19Chaoyu Quan, Benjamin Stamm, Yvon Maday A Domain Decomposition Method for the Poisson-Boltzmann Solvation Models. Search on Bibsonomy SIAM J. Sci. Comput. The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
19Samuel T. Hutchinson, Rika Kobayashi Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
19Shoichi Tanimoto, Norio Yoshida, Tsuyoshi Yamaguchi, Seiichiro L. Ten-no, Haruyuki Nakano Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory. Search on Bibsonomy J. Chem. Inf. Model. The full citation details ... 2019 DBLP  DOI  BibTeX  RDF
19Alexey Aleksandrov, Fang-Yu Lin, Benoît Roux, Alexander D. MacKerell Jr. Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
19Bao Wang, Chengzhang Wang, Kedi Wu, Guo-Wei Wei 0001 Breaking the polar-nonpolar division in solvation free energy prediction. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
Displaying result #1 - #100 of 304 (100 per page; Change: )
Pages: [1][2][3][4][>>]
Valid XHTML 1.1! Valid CSS! [Valid RSS]
Maintained by L3S.
Previously maintained by Jörg Diederich.
Based upon DBLP by Michael Ley.
open data data released under the ODC-BY 1.0 license