Science Explorer Back to mapMap
Discussion
Institution · Simulations Plus (United States)

Most cited papers from Simulations Plus (United States)

Simulations Plus (United States)

What are the most cited papers from Simulations Plus (United States)?

The most cited paper from Simulations Plus (United States) is "COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds" (Huai Sun, 1998), with 6,007 citations. Next come "The COMPASS force field: parameterization and validation for phosphazenes" (1,560) and "Predicting the impact of physiological and biochemical processes on oral drug bioavailability" (656).

Showing 50 of 60 papers. Every paper with more than 63 citations is listed.

Most cited papers, sortable by citations and release date
#Paper
1 COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds Huai Sun · The Journal of Physical Chemistry B 29 Aug 1998 6,007
2 The COMPASS force field: parameterization and validation for phosphazenes Huai Sun, Pengyu Y. Ren, Joel Fried · Computational and Theoretical Polymer Science 1998 1,560
3 Predicting the impact of physiological and biochemical processes on oral drug bioavailability Balaji M. Agoram, Walter S. Woltosz, Michael B. Bolger · Advanced Drug Delivery Reviews Review Oct 2001 656
4 Computer simulations of poly(ethylene oxide): force field, pvt diagram and cyclization behaviour David L. Rigby, Huai Sun, Bruce E. Eichinger · Polymer International Nov 1997 498
5 Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field Steven W. Bunte, Huai Sun · The Journal of Physical Chemistry B 25 Feb 2000 492
6 A test of crystal structure prediction of small organic molecules Jos P. M. Lommerse, WILLIAM D. S. MOTHERWELL, Herman L. Ammon et al. · Acta Crystallographica Section B Structural Science Aug 2000 445
7 Poling: Promoting conformational variation Andrew S. Smellie, Steven L. Teig, Peter Towbin · Journal of Computational Chemistry Feb 1995 444
8 Identification of Common Functional Configurations Among Molecules Doug Barnum, Jonathan W. Greene, Andrew S. Smellie et al. · Journal of Chemical Information and Computer Sciences 1996 319
9 PBPK models for the prediction of in vivo performance of oral dosage forms Edmund S. Kostewicz, Leon J Aarons, Martin Bergstrand et al. · European Journal of Pharmaceutical Sciences 21 Sep 2013 315
10 Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties Huai Sun, David L. Rigby · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy Jul 1997 301
11 In vivo methods for drug absorption – Comparative physiologies, model selection, correlations with in vitro methods (IVIVC), and applications for formulation/API/excipient characterization including food effects Erik Sjögren et al. · European Journal of Pharmaceutical Sciences 19 Mar 2014 277
12 PowderSolve– a complete package for crystal structure solution from powder diffraction patterns G. E. Engel, S. Wilke, Olaf König et al. · Journal of Applied Crystallography Dec 1999 264
13 In vitro to in vivo extrapolation for high throughput prioritization and decision making Shannon M. Bell et al. · Toxicology in Vitro Open access 5 Dec 2017 244
14 Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions Zhengwei Peng, Carl S. Ewig, Ming‐Jing Hwang et al. · The Journal of Physical Chemistry A Sep 1997 242
15 COMPASS Force Field for 14 Inorganic Molecules, He, Ne, Ar, Kr, Xe, H 2 , O 2 , N 2 , NO, CO, CO 2 , NO 2 , CS 2 , and SO 2 , in Liquid Phases Jie Yang, Yi Ren, Anmin Tian et al. · The Journal of Physical Chemistry B 27 Apr 2000 226
16 Geometry optimization of solids using delocalized internal coordinates Jan Andzelm, R. D. King-Smith, George B. FitzGerald · Chemical Physics Letters Feb 2001 191
17 De Novo Prediction of Inorganic Structures Developed through Automated Assembly of Secondary Building Units (AASBU Method) Caroline Mellot Draznieks, John M. Newsam, Alan M. Gorman et al. · Angewandte Chemie International Edition 3 Jul 2000 189
18 Human Ontogeny of Drug Transporters: Review and Recommendations of the Pediatric Transporter Working Group Kim L. R. Brouwer, Lauren M. Aleksunes, Barbara Brandys et al. · Clinical Pharmacology & Therapeutics Open access 19 Jun 2015 182
19 Adsorption and Decomposition of H2S on MgO(100), NiMgO(100), and ZnO(0001) Surfaces: A First-Principles Density Functional Study José A. Rodríguez, Amitesh Maiti · The Journal of Physical Chemistry B 18 Mar 2000 177
20 Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn?Sham equation using several density functionals Andrew C. Scheiner, Jon Baker, Jan Andzelm · Journal of Computational Chemistry 30 Apr 1997 152
21 Predicting Pharmacokinetics of Drugs Using Physiologically Based Modeling—Application to Food Effects Neil John Parrott, V. Lukacova, Grazyna Fraczkiewicz et al. · The AAPS Journal Open access 28 Jan 2009 150
22 CATMoS: Collaborative Acute Toxicity Modeling Suite Kamel Mansouri et al. · Environmental Health Perspectives Open access102 authors Apr 2021 149
23 Improvement of quantitative structure–activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project Masamitsu Honma et al. · Mutagenesis Open access 20 Sep 2018 149
24 A Novel Human Gene (SARM) at Chromosome 17q11 Encodes a Protein with a SAM Motif and Structural Similarity to Armadillo/β-Catenin That Is Conserved in Mouse, Drosophila, and Caenorhabditis elegans Mátyás Mink, Ben Fogelgren, Krzysztof A. Olszewski et al. · Genomics Jun 2001 145
25 Physiologically Based Pharmacokinetic Modelling for First-In-Human Predictions: An Updated Model Building Strategy Illustrated with Challenging Industry Case Studies Neil A. Miller, Micaela B. Reddy, Aki T. Heikkinen et al. · Clinical Pharmacokinetics Open access 6 Feb 2019 143
26 Theory of growth and mechanical properties of nanotubes J. Bernholc, C. J. Brabec, Marco Buongiorno Nardelli et al. · Applied Physics A Jul 1998 143
27 Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds Jon R. Maple, Ming‐Jing Hwang, K. J. Jalkanen et al. · Journal of Computational Chemistry Mar 1998 140
28 Molecular Mechanics Study of Oligomeric Models for Poly(ferrocenylsilanes) Using the Extensible Systematic Forcefield (ESFF) Stephen H. Barlow, Andrew Lloyd Rohl, Shengua Shi et al. · Journal of the American Chemical Society 1996 133
29 Discovery of structurally diverse HIV-1 integrase inhibitors based on a chalcone pharmacophore Jinxia Nancy Deng, Tino W. Sanchez, Laith Q. Al‐Mawsawi et al. · Bioorganic & Medicinal Chemistry Open access 26 Apr 2007 130
30 First Principles Study of Polyatomic Clusters of AlN, GaN, and InN. 1. Structure, Stability, Vibrations, and Ionization Anil K. Kandalam, Ravindra Pandey, Miguel Alvarez Blanco et al. · The Journal of Physical Chemistry B 6 Apr 2000 123
31 Phase transformations and electronic properties in mixed-metal oxides: Experimental and theoretical studies on the behavior of NiMoO4 and MgMoO4 José A. Rodríguez, Jonathan C. Hanson, Sanjay Chaturvedi et al. · The Journal of Chemical Physics 8 Jan 2000 122
32 Optimization and visualization of molecular diversity of combinatorial libraries Moises Hassan, Jan P. Bielawski, Judith C. Hempel et al. · Molecular Diversity Oct 1996 122
33 Can Bile Salt Export Pump Inhibition Testing in Drug Discovery and Development Reduce Liver Injury Risk? An International Transporter Consortium Perspective J. Gerry Kenna, Kunal S. Taskar, Christina Battista et al. · Clinical Pharmacology & Therapeutics Open access 23 Aug 2018 119
34 The Alacoil: A very tight, antiparallel coiled‐coil of helices Kim M. Gernert, Mark C. Surles, Thomas H. LaBean et al. · Protein Science Open access Nov 1995 114
35 Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller et al. · Journal of Chemical Information and Modeling Open access 25 Nov 2014 109
36 Dissolution and Translational Modeling Strategies Toward Establishing an In Vitro-In Vivo Link—a Workshop Summary Report Tycho Heimbach, Sandra Suarez‐Sharp, Maziar Kakhi et al. · The AAPS Journal 11 Feb 2019 108
37 Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds Mathew Hahn · Journal of Chemical Information and Computer Sciences 1997 108
38 Chemistry of NO2 on CeO2 and MgO: Experimental and theoretical studies on the formation of NO3 José A. Rodríguez, Tomàš Jirsàk, Sharadha Sambasivan et al. · The Journal of Chemical Physics 8 Jun 2000 107
39 Unique magnetic signature of transition metal atoms supported on benzene Ravindra Pandey, Bijan K. Rao, Puru Jena et al. · Chemical Physics Letters Apr 2000 105
40 Pathway-based predictive approaches for non-animal assessment of acute inhalation toxicity Amy J. Clippinger et al. · Toxicology in Vitro Open access 20 Jun 2018 99
41 Oral biopharmaceutics tools – Time for a new initiative – An introduction to the IMI project OrBiTo Hans Lennernäs et al. · European Journal of Pharmaceutical Sciences Nov 2013 99
42 Application of Gastrointestinal Simulation for Extensions for Biowaivers of Highly Permeable Compounds Marija Tubić-Grozdanis, Michael B. Bolger, Peter Langguth · The AAPS Journal Open access Mar 2008 98
43 Derivation of class II force fields. VI. Carbohydrate compounds and anomeric effects Ming‐Jing Hwang, X. Ni, Marvin Waldman et al. · Biopolymers May 1998 98
44 A new united atom force field for α-olefins Shyamal K. Nath, Brian J. Banaszak, Juan Pablo · The Journal of Chemical Physics Open access 22 Feb 2001 87
45 Simulations of the Nonlinear Dose Dependence for Substrates of Influx and Efflux Transporters in the Human Intestine Michael B. Bolger, Viera Lukáčová, Walter S. Woltosz · The AAPS Journal Open access 11 May 2009 85
46 Interaction of SO2 with MgO(100) and Cu/MgO(100): Decomposition Reactions and the Formation of SO3 and SO4 José A. Rodríguez, Tomàš Jirsàk, Andrea E. Freitag et al. · The Journal of Physical Chemistry B 11 Jul 2000 83
47 Prediction of Modified Release Pharmacokinetics and Pharmacodynamics from In Vitro, Immediate Release, and Intravenous Data Viera Lukáčová, Walter S. Woltosz, Michael B. Bolger · The AAPS Journal Open access 8 May 2009 81
48 A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment Dzung T. Nguyen, Andrew C. Scheiner, Jan Andzelm et al. · Journal of Computational Chemistry Oct 1997 77
49 The composite solubility versus pH profile and its role in intestinal absorption prediction B.A. Hendriksen, Manuel V. Sanchez Felix, Michael B. Bolger · AAPS PharmSci Open access Mar 2003 77
50 Efficient and Flexible Algorithm for Free Energy Calculations Using the λ-Dynamics Approach Zhenyu Guo, Charles L. Brooks, Xiangjie Kong · The Journal of Physical Chemistry B 24 Feb 1998 75

Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for an institution when any of its authors gave it as an affiliation; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.